[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

C21H31NO6 — CID 8013759

IUPAC[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C21H31NO6/c1-13-8-6-7-9-16(13)22-21(24)14(2)28-19(23)12-15-10-17(25-3)20(27-5)18(11-15)26-4/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,22,24)/t13-,14+,16-/m0/s1
InChIKeyKLZVJSJVISNMLM-LZWOXQAQSA-N
MW393.48 g/mol
LogP2.88
Rot. Bonds8

About [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 8013759) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID8013759
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC
InChIInChI=1S/C21H31NO6/c1-13-8-6-7-9-16(13)22-21(24)14(2)28-19(23)12-15-10-17(25-3)20(27-5)18(11-15)26-4/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,22,24)/t13-,14+,16-/m0/s1
InChIKeyKLZVJSJVISNMLM-LZWOXQAQSA-N
XLogP2.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate with MolForge

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 42902375
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527180
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013712
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 124772162
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613214
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019249
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55386268
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526127
N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 51165959
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11911251

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 8013759) is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is KLZVJSJVISNMLM-LZWOXQAQSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13-8-6-7-9-16(13)22-21(24)14(2)28-19(23)12-15-10-17(25-3)20(27-5)18(11-15)26-4/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,22,24)/t13-,14+,16-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 393.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 8013759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).