1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C16H19ClN2O5 — CID 122102649

IUPAC1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C16H19ClN2O5/c1-9-5-10(14(20)21)8-19(7-9)16(23)18-13-6-11(17)3-4-12(13)15(22)24-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyJFDZGMZQYAYGAY-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.70
Rot. Bonds3

About 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102649) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102649
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C16H19ClN2O5/c1-9-5-10(14(20)21)8-19(7-9)16(23)18-13-6-11(17)3-4-12(13)15(22)24-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyJFDZGMZQYAYGAY-UHFFFAOYSA-N
XLogP2.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102960
(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122087677
1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102124
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
1-[(2-fluoro-4-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102337
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
1-[(4,5-difluoro-2-piperidin-1-ylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103164

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102649) is 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is COC(=O)c1ccc(Cl)cc1NC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JFDZGMZQYAYGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-9-5-10(14(20)21)8-19(7-9)16(23)18-13-6-11(17)3-4-12(13)15(22)24-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,23)(H,20,21).
What are the key properties of 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).