methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate

C18H25NO3 — CID 142560538

IUPACmethyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C)CCCC2(C)C)cc1
InChIInChI=1S/C18H25NO3/c1-12-6-5-11-18(2,3)15(12)16(20)19-14-9-7-13(8-10-14)17(21)22-4/h7-10,12,15H,5-6,11H2,1-4H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyPGOGMQBITPJWIE-WFASDCNBSA-N
MW303.40 g/mol
LogP3.87
Rot. Bonds3

About methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate

methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate (PubChem CID 142560538) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate
PubChem CID142560538
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C)CCCC2(C)C)cc1
InChIInChI=1S/C18H25NO3/c1-12-6-5-11-18(2,3)15(12)16(20)19-14-9-7-13(8-10-14)17(21)22-4/h7-10,12,15H,5-6,11H2,1-4H3,(H,19,20)/t12-,15-/m0/s1
InChIKeyPGOGMQBITPJWIE-WFASDCNBSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

2,2,6-trimethyl-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 138572207
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
(1S)-N-(2-hydroxy-2-phenylethyl)-2,2,6-trimethylcyclohexane-1-carboxamide
CID 160693339
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
methyl 4-[(2-aminocyclopentanecarbonyl)amino]benzoate;hydrochloride
CID 119671361
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
methyl 4-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120616157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate (CID 142560538) is methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C)CCCC2(C)C)cc1.
What is the InChIKey of methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate?
The InChIKey is PGOGMQBITPJWIE-WFASDCNBSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-6-5-11-18(2,3)15(12)16(20)19-14-9-7-13(8-10-14)17(21)22-4/h7-10,12,15H,5-6,11H2,1-4H3,(H,19,20)/t12-,15-/m0/s1.
What are the key properties of methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate?
methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate has a molecular weight of 303.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 142560538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).