1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid

C15H19ClN2O3 — CID 115443369

IUPAC1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)c1ccc(Cl)nc1
InChIInChI=1S/C15H19ClN2O3/c16-12-6-5-11(9-17-12)13(19)18-10-15(14(20)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyXBBMLBVXIIMFMA-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.89
Rot. Bonds4

About 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115443369) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115443369
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)c1ccc(Cl)nc1
InChIInChI=1S/C15H19ClN2O3/c16-12-6-5-11(9-17-12)13(19)18-10-15(14(20)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyXBBMLBVXIIMFMA-UHFFFAOYSA-N
XLogP2.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(1-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 65107127
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435645
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
1-[(1H-pyrazole-4-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310740
1-[[(5-fluoropyridine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104638379
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[[4-(aminomethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433634
1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
1-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158
1-[[(3-chloropyridine-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309086
1-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544737
4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542733

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid (CID 115443369) is 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCCC1)c1ccc(Cl)nc1.
What is the InChIKey of 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is XBBMLBVXIIMFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-12-6-5-11(9-17-12)13(19)18-10-15(14(20)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19)(H,20,21).
What are the key properties of 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115443369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).