[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate

C20H29NO4 — CID 129389441

IUPAC[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
SMILESCC(C)(C)OC(=O)NC[C@H](OC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-14-17(15-10-6-4-7-11-15)24-18(22)16-12-8-5-9-13-16/h5,8-9,12-13,15,17H,4,6-7,10-11,14H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyQESPGGPXOAGUJS-KRWDZBQOSA-N
MW347.45 g/mol
LogP4.32
Rot. Bonds5

About [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate

[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate (PubChem CID 129389441) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
PubChem CID129389441
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
SMILESCC(C)(C)OC(=O)NC[C@H](OC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-14-17(15-10-6-4-7-11-15)24-18(22)16-12-8-5-9-13-16/h5,8-9,12-13,15,17H,4,6-7,10-11,14H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyQESPGGPXOAGUJS-KRWDZBQOSA-N
XLogP4.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate with MolForge

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Related Compounds

(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
2-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70184619
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
tert-butyl N-[2-cyclohexyl-2-(pentan-3-ylamino)ethyl]carbamate
CID 107252504
tert-butyl N-[(3S)-3-cyclohexyl-3-hydroxypropyl]carbamate
CID 129387440
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
tert-butyl N-[2-[[(1S)-1-cyclohexylethyl]amino]propyl]carbamate
CID 103390532
tert-butyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 116861144
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate?
The IUPAC name of [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate (CID 129389441) is [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate?
The canonical SMILES for [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate is CC(C)(C)OC(=O)NC[C@H](OC(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate?
The InChIKey is QESPGGPXOAGUJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-14-17(15-10-6-4-7-11-15)24-18(22)16-12-8-5-9-13-16/h5,8-9,12-13,15,17H,4,6-7,10-11,14H2,1-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate?
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate has a molecular weight of 347.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate is sourced from PubChem (CID 129389441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).