(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid

C8H9N3O2 — CID 130650607

IUPAC(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid
SMILESN#Cc1cc[nH]c1[C@H](N)CC(=O)O
InChIInChI=1S/C8H9N3O2/c9-4-5-1-2-11-8(5)6(10)3-7(12)13/h1-2,6,11H,3,10H2,(H,12,13)/t6-/m1/s1
InChIKeyHCPNCQPYHFYSOP-ZCFIWIBFSA-N
MW179.18 g/mol
LogP0.36
Rot. Bonds3

About (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid

(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid (PubChem CID 130650607) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid
PubChem CID130650607
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid
SMILESN#Cc1cc[nH]c1[C@H](N)CC(=O)O
InChIInChI=1S/C8H9N3O2/c9-4-5-1-2-11-8(5)6(10)3-7(12)13/h1-2,6,11H,3,10H2,(H,12,13)/t6-/m1/s1
InChIKeyHCPNCQPYHFYSOP-ZCFIWIBFSA-N
XLogP0.36
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 131059457
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CID 130718416
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CID 84787331
3-cyano-1H-pyrrole-2-carboxamide
CID 83668987
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CID 170872659
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
(3R)-3-amino-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)propanoic acid
CID 130723648
3-amino-3-(4-carbamoylphenyl)propanoic acid
CID 84675902
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid
CID 20558968
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid?
The IUPAC name of (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid (CID 130650607) is (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid?
The canonical SMILES for (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid is N#Cc1cc[nH]c1[C@H](N)CC(=O)O.
What is the InChIKey of (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid?
The InChIKey is HCPNCQPYHFYSOP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-4-5-1-2-11-8(5)6(10)3-7(12)13/h1-2,6,11H,3,10H2,(H,12,13)/t6-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid?
(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid has a molecular weight of 179.18 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid is sourced from PubChem (CID 130650607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).