(2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid

C10H12ClN3O3 — CID 119064986

IUPAC(2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CN[C@H](C(=O)O)C1)c1cc(Cl)c[nH]1
InChIInChI=1S/C10H12ClN3O3/c11-5-1-7(12-3-5)9(15)14-6-2-8(10(16)17)13-4-6/h1,3,6,8,12-13H,2,4H2,(H,14,15)(H,16,17)/t6-,8-/m0/s1
InChIKeyCREAPQGBIREWPW-XPUUQOCRSA-N
MW257.68 g/mol
LogP0.21
Rot. Bonds3

About (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 119064986) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID119064986
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name(2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CN[C@H](C(=O)O)C1)c1cc(Cl)c[nH]1
InChIInChI=1S/C10H12ClN3O3/c11-5-1-7(12-3-5)9(15)14-6-2-8(10(16)17)13-4-6/h1,3,6,8,12-13H,2,4H2,(H,14,15)(H,16,17)/t6-,8-/m0/s1
InChIKeyCREAPQGBIREWPW-XPUUQOCRSA-N
XLogP0.21
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 106995370
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119455226
(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 69123830
N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide
CID 105060146
(2S,4S)-4-[[2-(2,4-dichlorophenoxy)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 72882465
4-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 18121095
4-chloro-N-(1-pyrazin-2-ylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 119072365
4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 146130814
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47342565
4-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104971798
5-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 62034657

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid (CID 119064986) is (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid is O=C(N[C@@H]1CN[C@H](C(=O)O)C1)c1cc(Cl)c[nH]1.
What is the InChIKey of (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is CREAPQGBIREWPW-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c11-5-1-7(12-3-5)9(15)14-6-2-8(10(16)17)13-4-6/h1,3,6,8,12-13H,2,4H2,(H,14,15)(H,16,17)/t6-,8-/m0/s1.
What are the key properties of (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 257.68 g/mol, XLogP of 0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119064986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).