cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid

C16H20O5 — CID 70627225

IUPACcis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cccc([C@@]2(CC(=O)O)CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H20O5/c1-21-12-6-4-5-11(9-12)16(10-14(17)18)8-3-2-7-13(16)15(19)20/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,17,18)(H,19,20)/t13-,16+/m1/s1
InChIKeyPKJQOFYKFVBGCZ-CJNGLKHVSA-N
MW292.33 g/mol
LogP2.68
Rot. Bonds5

About cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 70627225) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID70627225
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namecis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cccc([C@@]2(CC(=O)O)CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H20O5/c1-21-12-6-4-5-11(9-12)16(10-14(17)18)8-3-2-7-13(16)15(19)20/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,17,18)(H,19,20)/t13-,16+/m1/s1
InChIKeyPKJQOFYKFVBGCZ-CJNGLKHVSA-N
XLogP2.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23345433
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
2-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545609
2-tert-butyl-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 60794931
(3S)-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
CID 119174323
4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001389
4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63939230
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
(3R,4R)-4-cyclopropyl-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978354
4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid
CID 69027497
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
cis-(1S,3R)-3-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676107

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 70627225) is cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid is COc1cccc([C@@]2(CC(=O)O)CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is PKJQOFYKFVBGCZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20O5/c1-21-12-6-4-5-11(9-12)16(10-14(17)18)8-3-2-7-13(16)15(19)20/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,17,18)(H,19,20)/t13-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70627225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).