1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid

C21H31NO3 — CID 122125440

IUPAC1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cccc(OCC3CCCCC3)c2)C1
InChIInChI=1S/C21H31NO3/c1-16-10-19(21(23)24)14-22(12-16)13-18-8-5-9-20(11-18)25-15-17-6-3-2-4-7-17/h5,8-9,11,16-17,19H,2-4,6-7,10,12-15H2,1H3,(H,23,24)
InChIKeyIWSCZTBTPSIDQG-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.19
Rot. Bonds6

About 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125440) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125440
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cccc(OCC3CCCCC3)c2)C1
InChIInChI=1S/C21H31NO3/c1-16-10-19(21(23)24)14-22(12-16)13-18-8-5-9-20(11-18)25-15-17-6-3-2-4-7-17/h5,8-9,11,16-17,19H,2-4,6-7,10,12-15H2,1H3,(H,23,24)
InChIKeyIWSCZTBTPSIDQG-UHFFFAOYSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(cyclohexylmethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040637
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124794
1-[[4-(cyclobutylmethoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930778
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
1-(cyclohexylmethoxy)-3-ethylbenzene
CID 64765854
2-[3-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]phenoxy]acetamide
CID 91830993
5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 167753977
2-[[4-[[3-(cyclohexylmethoxy)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043592
1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125504
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125440) is 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2cccc(OCC3CCCCC3)c2)C1.
What is the InChIKey of 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IWSCZTBTPSIDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-16-10-19(21(23)24)14-22(12-16)13-18-8-5-9-20(11-18)25-15-17-6-3-2-4-7-17/h5,8-9,11,16-17,19H,2-4,6-7,10,12-15H2,1H3,(H,23,24).
What are the key properties of 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 345.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).