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

C17H23ClN2O4 — CID 122102124

IUPAC1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O4/c1-3-6-24-15-5-4-13(18)8-14(15)19-17(23)20-9-11(2)7-12(10-20)16(21)22/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyYLGMLKHYRCRWDN-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.70
Rot. Bonds5

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

1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102124) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102124
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O4/c1-3-6-24-15-5-4-13(18)8-14(15)19-17(23)20-9-11(2)7-12(10-20)16(21)22/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyYLGMLKHYRCRWDN-UHFFFAOYSA-N
XLogP3.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102018
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123285
1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091053
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
(2S)-N-(5-chloro-2-propoxyphenyl)-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 97027964
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102124) is 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CCCOc1ccc(Cl)cc1NC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YLGMLKHYRCRWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-6-24-15-5-4-13(18)8-14(15)19-17(23)20-9-11(2)7-12(10-20)16(21)22/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 354.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).