1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid

C17H23NO4 — CID 82183567

IUPAC1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C)cc1C(=O)CCN1CCCCC1C(=O)O
InChIInChI=1S/C17H23NO4/c1-12-6-7-16(22-2)13(11-12)15(19)8-10-18-9-4-3-5-14(18)17(20)21/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyQPEVWJHBGOCPNQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.52
Rot. Bonds6

About 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid

1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid (PubChem CID 82183567) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
PubChem CID82183567
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C)cc1C(=O)CCN1CCCCC1C(=O)O
InChIInChI=1S/C17H23NO4/c1-12-6-7-16(22-2)13(11-12)15(19)8-10-18-9-4-3-5-14(18)17(20)21/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyQPEVWJHBGOCPNQ-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
1-[3-(5-chloro-2-ethoxyphenyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 82183441
1-(3-oxo-3-phenylpropyl)piperidine-2-carboxylic acid
CID 22225856
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid (CID 82183567) is 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid is COc1ccc(C)cc1C(=O)CCN1CCCCC1C(=O)O.
What is the InChIKey of 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid?
The InChIKey is QPEVWJHBGOCPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-6-7-16(22-2)13(11-12)15(19)8-10-18-9-4-3-5-14(18)17(20)21/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid?
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 82183567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).