1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C14H17Cl2NO3 — CID 122035789

IUPAC1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(Cl)c(CN2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-20-13-7-11(15)10(6-12(13)16)8-17-4-2-9(3-5-17)14(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyUUJPUSHSJFJPFL-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.30
Rot. Bonds4

About 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 122035789) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID122035789
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(Cl)c(CN2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-20-13-7-11(15)10(6-12(13)16)8-17-4-2-9(3-5-17)14(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyUUJPUSHSJFJPFL-UHFFFAOYSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 97332108
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4001702
N-(5-chloro-2-methoxyphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921495
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
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-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 122035789) is 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(Cl)c(CN2CCC(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is UUJPUSHSJFJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-20-13-7-11(15)10(6-12(13)16)8-17-4-2-9(3-5-17)14(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 318.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122035789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).