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

C14H21ClN2O3 — CID 60832442

IUPAC3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H21ClN2O3/c1-4-6-16-9-11(15)8-12(16)14(20)17(10(2)3)7-5-13(18)19/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyNMOFUTSSLJYAKW-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.88
Rot. Bonds7

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

3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 60832442) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID60832442
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H21ClN2O3/c1-4-6-16-9-11(15)8-12(16)14(20)17(10(2)3)7-5-13(18)19/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyNMOFUTSSLJYAKW-UHFFFAOYSA-N
XLogP2.88
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid
CID 60989894
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
methyl 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-ethylamino]propanoate
CID 61010166
4-chloro-N-propan-2-yl-1-propyl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 106609933
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024
N-butyl-4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 61448259
4-amino-N-pentyl-N-propan-2-yl-1-propylpyrrole-2-carboxamide
CID 61106564
4-bromo-N-pentyl-N-propan-2-yl-1-propylpyrrole-2-carboxamide
CID 60956424
2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79273647
4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926839

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid (CID 60832442) is 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid is CCCn1cc(Cl)cc1C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is NMOFUTSSLJYAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-4-6-16-9-11(15)8-12(16)14(20)17(10(2)3)7-5-13(18)19/h8-10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 300.79 g/mol, XLogP of 2.88, 7 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)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).