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CID 40171071

PubChem CID
40171071
Structure
CID 40171071_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.37 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40171071.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclopentyl-2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-ium-1-yl]acetamide

2.1.2 InChI

InChI=1S/C15H23N3O2/c1-11-9-14(20-17-11)13-7-4-8-18(13)10-15(19)16-12-5-2-3-6-12/h9,12-13H,2-8,10H2,1H3,(H,16,19)/p+1/t13-/m1/s1

2.1.3 InChIKey

MHCAAFVTNLTUBU-CYBMUJFWSA-O

2.1.4 SMILES

CC1=NOC(=C1)[C@H]2CCC[NH+]2CC(=O)NC3CCCC3

2.2 Molecular Formula

C15H24N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.37 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
278.18685202 g/mol
Property Name
Monoisotopic Mass
Property Value
278.18685202 g/mol
Property Name
Topological Polar Surface Area
Property Value
59.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
344
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS