[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate

C25H39NO3 — CID 7925535

IUPAC[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCC1CCC[C@H](NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]1C
InChIInChI=1S/C25H39NO3/c1-16-10-9-11-21(17(16)2)26-22(27)15-29-23(28)18-12-19(24(3,4)5)14-20(13-18)25(6,7)8/h12-14,16-17,21H,9-11,15H2,1-8H3,(H,26,27)/t16?,17-,21-/m0/s1
InChIKeyWWXUKUSAZPUNND-WURXZWLQSA-N
MW401.59 g/mol
LogP5.38
Rot. Bonds4

About [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate (PubChem CID 7925535) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
PubChem CID7925535
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCC1CCC[C@H](NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]1C
InChIInChI=1S/C25H39NO3/c1-16-10-9-11-21(17(16)2)26-22(27)15-29-23(28)18-12-19(24(3,4)5)14-20(13-18)25(6,7)8/h12-14,16-17,21H,9-11,15H2,1-8H3,(H,26,27)/t16?,17-,21-/m0/s1
InChIKeyWWXUKUSAZPUNND-WURXZWLQSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate 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

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 11907176
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[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-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528897
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate (CID 7925535) is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate is CC1CCC[C@H](NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[C@H]1C.
What is the InChIKey of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate?
The InChIKey is WWXUKUSAZPUNND-WURXZWLQSA-N. The full InChI is InChI=1S/C25H39NO3/c1-16-10-9-11-21(17(16)2)26-22(27)15-29-23(28)18-12-19(24(3,4)5)14-20(13-18)25(6,7)8/h12-14,16-17,21H,9-11,15H2,1-8H3,(H,26,27)/t16?,17-,21-/m0/s1.
What are the key properties of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate?
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate has a molecular weight of 401.59 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 7925535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).