1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C13H16ClN3O4 — CID 122016251

IUPAC1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ncc(CNC(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H16ClN3O4/c1-21-11-10(14)4-8(5-15-11)6-16-13(20)17-3-2-9(7-17)12(18)19/h4-5,9H,2-3,6-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyCERYJULZXDFFAP-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.36
Rot. Bonds4

About 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122016251) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122016251
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ncc(CNC(=O)N2CCC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H16ClN3O4/c1-21-11-10(14)4-8(5-15-11)6-16-13(20)17-3-2-9(7-17)12(18)19/h4-5,9H,2-3,6-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyCERYJULZXDFFAP-UHFFFAOYSA-N
XLogP1.36
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016256
1-[(6-methoxy-3-pyridinyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 62992812
(3S)-1-[(6-methoxy-3-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81119248
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-(1H-pyrazol-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031407
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-(5-chloro-6-ethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533892
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
N-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-6-oxa-9-azaspiro[3.6]decane-9-carboxamide
CID 128687065
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106403250
1-[(2,6-dimethoxy-3-pyridinyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122014882

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122016251) is 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is COc1ncc(CNC(=O)N2CCC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CERYJULZXDFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-21-11-10(14)4-8(5-15-11)6-16-13(20)17-3-2-9(7-17)12(18)19/h4-5,9H,2-3,6-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122016251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).