3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid

C12H17ClN2O3 — CID 60989894

IUPAC3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-3-5-15-8-9(13)7-10(15)12(18)14(2)6-4-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyGOVPZEFIXRDOMJ-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.10
Rot. Bonds6

About 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid

3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid (PubChem CID 60989894) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid
PubChem CID60989894
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-3-5-15-8-9(13)7-10(15)12(18)14(2)6-4-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyGOVPZEFIXRDOMJ-UHFFFAOYSA-N
XLogP2.10
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 60832442
4-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 79381001
methyl 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-ethylamino]propanoate
CID 61010166
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802
methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate
CID 55006063
N-butyl-4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 61448259
2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79273647
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
N-(2-amino-1-cyclopropylethyl)-4-chloro-N-methyl-1-propylpyrrole-2-carboxamide
CID 116651891
4-chloro-1-[2-[ethyl(methyl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605104
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)-propylamino]acetic acid
CID 61009084

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid (CID 60989894) is 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid is CCCn1cc(Cl)cc1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is GOVPZEFIXRDOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-3-5-15-8-9(13)7-10(15)12(18)14(2)6-4-11(16)17/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid?
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 60989894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).