1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid

C39H43NO4 — CID 158239833

IUPAC1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(c2ccccc2)(c2ccccc2)CC1.NC1(C(=O)O)CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C20H22O2.C19H21NO2/c1-19(18(21)22)12-14-20(15-13-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17;20-19(17(21)22)13-11-18(12-14-19,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h2-11H,12-15H2,1H3,(H,21,22);1-10H,11-14,20H2,(H,21,22)
InChIKeyGFKGTHZVSSKXCU-UHFFFAOYSA-N
MW589.78 g/mol
LogP7.97
Rot. Bonds6

About 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid

1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid (PubChem CID 158239833) has the molecular formula C39H43NO4 and a molecular weight of 589.78 g/mol. Its IUPAC name is 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid
PubChem CID158239833
Molecular FormulaC39H43NO4
Molecular Weight589.78 g/mol
Exact Mass589.32
IUPAC Name1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(c2ccccc2)(c2ccccc2)CC1.NC1(C(=O)O)CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C20H22O2.C19H21NO2/c1-19(18(21)22)12-14-20(15-13-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17;20-19(17(21)22)13-11-18(12-14-19,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h2-11H,12-15H2,1H3,(H,21,22);1-10H,11-14,20H2,(H,21,22)
InChIKeyGFKGTHZVSSKXCU-UHFFFAOYSA-N
XLogP7.97
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-4-(dimethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 130202617
4-(1-phenylcyclopropyl)benzoic acid
CID 19600113
1-aminocyclopropane-1-carboxylic acid;hydrate
CID 45116610
1-amino-4-(2-methylphenyl)cyclohexane-1-carboxylic acid
CID 82290126
4-(4-hydroxyphenyl)-4-phenylpiperidine-1-carboxylic acid
CID 91426619
trans-(1S,2R)-1-amino-2-methyl-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 126795409
2-aminobenzoic acid;1-aminocyclohexane-1-carboxylic acid
CID 68655079
3,3-diphenylcyclopentane-1,1-diamine
CID 70622248
ethane;methanol;(1-phenylcyclohexyl)benzene
CID 91580542
1-aminocyclobutane-1-carboxylic acid;1-aminocyclopropane-1-carboxylic acid
CID 71060763
(1-aminocyclopropyl)-(2-hydroxyphenyl)methanone
CID 105436807
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid (CID 158239833) is 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(c2ccccc2)(c2ccccc2)CC1.NC1(C(=O)O)CCC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid?
The InChIKey is GFKGTHZVSSKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2.C19H21NO2/c1-19(18(21)22)12-14-20(15-13-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17;20-19(17(21)22)13-11-18(12-14-19,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h2-11H,12-15H2,1H3,(H,21,22);1-10H,11-14,20H2,(H,21,22).
What are the key properties of 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid?
1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid has a molecular weight of 589.78 g/mol, XLogP of 7.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,4-diphenylcyclohexane-1-carboxylic acid;1-methyl-4,4-diphenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 158239833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).