1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid

C21H24ClNO4 — CID 122040520

IUPAC1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(CN2CCCCC2C(=O)O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-26-20-12-16(13-23-11-3-2-4-18(23)21(24)25)7-10-19(20)27-14-15-5-8-17(22)9-6-15/h5-10,12,18H,2-4,11,13-14H2,1H3,(H,24,25)
InChIKeyXRYOKZSETBEKFR-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.37
Rot. Bonds7

About 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid

1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 122040520) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID122040520
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(CN2CCCCC2C(=O)O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-26-20-12-16(13-23-11-3-2-4-18(23)21(24)25)7-10-19(20)27-14-15-5-8-17(22)9-6-15/h5-10,12,18H,2-4,11,13-14H2,1H3,(H,24,25)
InChIKeyXRYOKZSETBEKFR-UHFFFAOYSA-N
XLogP4.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
(2S)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 1129906
1-[(4-methoxynaphthalen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040364

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid (CID 122040520) is 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid is COc1cc(CN2CCCCC2C(=O)O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is XRYOKZSETBEKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-26-20-12-16(13-23-11-3-2-4-18(23)21(24)25)7-10-19(20)27-14-15-5-8-17(22)9-6-15/h5-10,12,18H,2-4,11,13-14H2,1H3,(H,24,25).
What are the key properties of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid?
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 389.88 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 122040520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).