(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

C21H31NO3 — CID 122124794

IUPAC(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C21H31NO3/c1-16-20(21(23)24)11-6-12-22(16)14-18-9-5-10-19(13-18)25-15-17-7-3-2-4-8-17/h5,9-10,13,16-17,20H,2-4,6-8,11-12,14-15H2,1H3,(H,23,24)/t16-,20-/m1/s1
InChIKeyYHFCSOBDJCJQEK-OXQOHEQNSA-N
MW345.48 g/mol
LogP4.33
Rot. Bonds6

About (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124794) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124794
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C21H31NO3/c1-16-20(21(23)24)11-6-12-22(16)14-18-9-5-10-19(13-18)25-15-17-7-3-2-4-8-17/h5,9-10,13,16-17,20H,2-4,6-8,11-12,14-15H2,1H3,(H,23,24)/t16-,20-/m1/s1
InChIKeyYHFCSOBDJCJQEK-OXQOHEQNSA-N
XLogP4.33
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 ≤ 54.33
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
1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125440
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
1-[[3-(methoxymethyl)phenyl]methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383252
1-(cyclohexylmethoxy)-3-ethylbenzene
CID 64765854
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
2-[[4-[[3-(cyclohexylmethoxy)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043592
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124794) is (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1cccc(OCC2CCCCC2)c1.
What is the InChIKey of (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is YHFCSOBDJCJQEK-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H31NO3/c1-16-20(21(23)24)11-6-12-22(16)14-18-9-5-10-19(13-18)25-15-17-7-3-2-4-8-17/h5,9-10,13,16-17,20H,2-4,6-8,11-12,14-15H2,1H3,(H,23,24)/t16-,20-/m1/s1.
What are the key properties of (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 345.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).