1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid

C17H23NO4 — CID 82183381

IUPAC1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCCOC(=O)c1ccc(CN2CCCCC2C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-2-11-22-17(21)14-8-6-13(7-9-14)12-18-10-4-3-5-15(18)16(19)20/h6-9,15H,2-5,10-12H2,1H3,(H,19,20)
InChIKeyJBQISZDOVKLQQS-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.69
Rot. Bonds6

About 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid

1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 82183381) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID82183381
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCCOC(=O)c1ccc(CN2CCCCC2C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-2-11-22-17(21)14-8-6-13(7-9-14)12-18-10-4-3-5-15(18)16(19)20/h6-9,15H,2-5,10-12H2,1H3,(H,19,20)
InChIKeyJBQISZDOVKLQQS-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
CID 59294095
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
(2S)-1-[(3-ethyl-4-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 134313054
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481

Frequently Asked Questions

What is the IUPAC name of 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid (CID 82183381) is 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid is CCCOC(=O)c1ccc(CN2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is JBQISZDOVKLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-11-22-17(21)14-8-6-13(7-9-14)12-18-10-4-3-5-15(18)16(19)20/h6-9,15H,2-5,10-12H2,1H3,(H,19,20).
What are the key properties of 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propoxycarbonylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 82183381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).