cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid

C18H25NO4 — CID 101367353

IUPACcis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCC[C@H]1c1ccccc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-18(15(20)21)12-8-7-11-14(18)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,19,22)(H,20,21)/t14-,18-/m0/s1
InChIKeyNPOCEZMNDBOUSD-KSSFIOAISA-N
MW319.40 g/mol
LogP3.69
Rot. Bonds3

About cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid

cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid (PubChem CID 101367353) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
PubChem CID101367353
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namecis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCC[C@H]1c1ccccc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-18(15(20)21)12-8-7-11-14(18)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,19,22)(H,20,21)/t14-,18-/m0/s1
InChIKeyNPOCEZMNDBOUSD-KSSFIOAISA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 154707290
2,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 64756805
trans-methyl (1S,2R)-1-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-2-phenylcyclohexane-1-carboxylate
CID 102206906
cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 99989979
2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 105401946
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid (CID 101367353) is cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCC[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid?
The InChIKey is NPOCEZMNDBOUSD-KSSFIOAISA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-18(15(20)21)12-8-7-11-14(18)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,19,22)(H,20,21)/t14-,18-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid?
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 101367353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).