An official website of the United States government

CID 49276415

PubChem CID
49276415
Structure
CID 49276415_small.png
Molecular Formula
Status
Non-live
Molecular Weight
229.32 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49276415.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[cyclopropylmethyl(3-hydroxypropyl)amino]propanoate

2.1.2 InChI

InChI=1S/C12H23NO3/c1-2-16-12(15)6-8-13(7-3-9-14)10-11-4-5-11/h11,14H,2-10H2,1H3

2.1.3 InChIKey

RJXZYFGNFXWLOF-UHFFFAOYSA-N

2.1.4 SMILES

CCOC(=O)CCN(CCCO)CC1CC1

2.2 Molecular Formula

C12H23NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
229.32 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
229.16779360 g/mol
Property Name
Monoisotopic Mass
Property Value
229.16779360 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.8 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
204
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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