(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid

C14H18ClN3O3 — CID 95859297

IUPAC(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESO=C(C[C@H](CN1CCCC1)C(=O)O)Nc1ccc(Cl)nc1
InChIInChI=1S/C14H18ClN3O3/c15-12-4-3-11(8-16-12)17-13(19)7-10(14(20)21)9-18-5-1-2-6-18/h3-4,8,10H,1-2,5-7,9H2,(H,17,19)(H,20,21)/t10-/m1/s1
InChIKeyUWFUGUXWWOAZPO-SNVBAGLBSA-N
MW311.77 g/mol
LogP1.86
Rot. Bonds6

About (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid

(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid (PubChem CID 95859297) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
PubChem CID95859297
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESO=C(C[C@H](CN1CCCC1)C(=O)O)Nc1ccc(Cl)nc1
InChIInChI=1S/C14H18ClN3O3/c15-12-4-3-11(8-16-12)17-13(19)7-10(14(20)21)9-18-5-1-2-6-18/h3-4,8,10H,1-2,5-7,9H2,(H,17,19)(H,20,21)/t10-/m1/s1
InChIKeyUWFUGUXWWOAZPO-SNVBAGLBSA-N
XLogP1.86
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 96557064
(2R)-2-[(4-formylpiperazin-1-yl)methyl]-4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoic acid
CID 95860398
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The IUPAC name of (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid (CID 95859297) is (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The canonical SMILES for (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid is O=C(C[C@H](CN1CCCC1)C(=O)O)Nc1ccc(Cl)nc1.
What is the InChIKey of (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The InChIKey is UWFUGUXWWOAZPO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-12-4-3-11(8-16-12)17-13(19)7-10(14(20)21)9-18-5-1-2-6-18/h3-4,8,10H,1-2,5-7,9H2,(H,17,19)(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid has a molecular weight of 311.77 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 95859297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).