cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H29NO3 — CID 124714504

IUPACcis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NC(=O)[C@H]2CCCC[C@H]2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H29NO3/c1-11-8-12(10-17(2,3)9-11)18-15(19)13-6-4-5-7-14(13)16(20)21/h11-14H,4-10H2,1-3H3,(H,18,19)(H,20,21)/t11-,12+,13+,14-/m1/s1
InChIKeyLCADKEWTKZOPFD-ZOBORPQBSA-N
MW295.42 g/mol
LogP3.21
Rot. Bonds3

About cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124714504) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124714504
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Namecis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](NC(=O)[C@H]2CCCC[C@H]2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H29NO3/c1-11-8-12(10-17(2,3)9-11)18-15(19)13-6-4-5-7-14(13)16(20)21/h11-14H,4-10H2,1-3H3,(H,18,19)(H,20,21)/t11-,12+,13+,14-/m1/s1
InChIKeyLCADKEWTKZOPFD-ZOBORPQBSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2R)-2-[(3-methylcyclopentyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114093102
trans-(1S,2S)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 778080
(1S,2R,3S,4S)-3-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98114397
(1R,2R,3S,4R)-3-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719039
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228
2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978117
cis-(1S,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114091666
2-(cyclobutylcarbamoyl)cyclobutane-1-carboxylic acid
CID 130735456
1-cyclohexyl-2-(3,3,5-trimethylcyclohexyl)hydrazine
CID 70127038
cis-(1S,2R)-2-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114092749
cis-(1S,2R)-2-[(3-methylsulfanylcyclopentyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114122622
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124780718

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 124714504) is cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid is C[C@@H]1C[C@H](NC(=O)[C@H]2CCCC[C@H]2C(=O)O)CC(C)(C)C1.
What is the InChIKey of cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LCADKEWTKZOPFD-ZOBORPQBSA-N. The full InChI is InChI=1S/C17H29NO3/c1-11-8-12(10-17(2,3)9-11)18-15(19)13-6-4-5-7-14(13)16(20)21/h11-14H,4-10H2,1-3H3,(H,18,19)(H,20,21)/t11-,12+,13+,14-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 295.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124714504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).