1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C18H17ClN2O4 — CID 162731573

IUPAC1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(-c2cccc(Cl)c2)cnc(C(=O)NC2(C(=O)O)CCC2)c1O
InChIInChI=1S/C18H17ClN2O4/c1-10-13(11-4-2-5-12(19)8-11)9-20-14(15(10)22)16(23)21-18(17(24)25)6-3-7-18/h2,4-5,8-9,22H,3,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyXDKNDMJZMQNVIC-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.15
Rot. Bonds4

About 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid

1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 162731573) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID162731573
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(-c2cccc(Cl)c2)cnc(C(=O)NC2(C(=O)O)CCC2)c1O
InChIInChI=1S/C18H17ClN2O4/c1-10-13(11-4-2-5-12(19)8-11)9-20-14(15(10)22)16(23)21-18(17(24)25)6-3-7-18/h2,4-5,8-9,22H,3,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyXDKNDMJZMQNVIC-UHFFFAOYSA-N
XLogP3.15
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 162731573) is 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1c(-c2cccc(Cl)c2)cnc(C(=O)NC2(C(=O)O)CCC2)c1O.
What is the InChIKey of 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is XDKNDMJZMQNVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-10-13(11-4-2-5-12(19)8-11)9-20-14(15(10)22)16(23)21-18(17(24)25)6-3-7-18/h2,4-5,8-9,22H,3,6-7H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 360.80 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chlorophenyl)-3-hydroxy-4-methylpyridine-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 162731573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).