1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

C21H24ClNO3 — CID 4001702

IUPAC1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(OCc2ccccc2)c(CN2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-15-11-20(26-14-16-5-3-2-4-6-16)18(12-19(15)22)13-23-9-7-17(8-10-23)21(24)25/h2-6,11-12,17H,7-10,13-14H2,1H3,(H,24,25)
InChIKeyXTNLXHKBKACFBS-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.52
Rot. Bonds6

About 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4001702) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4001702
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(OCc2ccccc2)c(CN2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-15-11-20(26-14-16-5-3-2-4-6-16)18(12-19(15)22)13-23-9-7-17(8-10-23)21(24)25/h2-6,11-12,17H,7-10,13-14H2,1H3,(H,24,25)
InChIKeyXTNLXHKBKACFBS-UHFFFAOYSA-N
XLogP4.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid
CID 122035621
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4015616
1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930599
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
1-[(2-chlorophenyl)methyl]-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 45014267
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone
CID 110160324
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4001702) is 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is Cc1cc(OCc2ccccc2)c(CN2CCC(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is XTNLXHKBKACFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-15-11-20(26-14-16-5-3-2-4-6-16)18(12-19(15)22)13-23-9-7-17(8-10-23)21(24)25/h2-6,11-12,17H,7-10,13-14H2,1H3,(H,24,25).
What are the key properties of 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 373.88 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4001702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).