[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate

C23H27NO3 — CID 11916949

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-16-7-6-10-21(17(16)2)24-22(25)15-27-23(26)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,21H,6-7,10,15H2,1-2H3,(H,24,25)/t16-,17+,21+/m0/s1
InChIKeyRXEMJVMFCHPPDT-CSODHUTKSA-N
MW365.47 g/mol
LogP4.45
Rot. Bonds5

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate (PubChem CID 11916949) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
PubChem CID11916949
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-16-7-6-10-21(17(16)2)24-22(25)15-27-23(26)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,21H,6-7,10,15H2,1-2H3,(H,24,25)/t16-,17+,21+/m0/s1
InChIKeyRXEMJVMFCHPPDT-CSODHUTKSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 11907176
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 23988447
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate (CID 11916949) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is RXEMJVMFCHPPDT-CSODHUTKSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16-7-6-10-21(17(16)2)24-22(25)15-27-23(26)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-14,16-17,21H,6-7,10,15H2,1-2H3,(H,24,25)/t16-,17+,21+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 365.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 11916949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).