benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate

C21H28N4O5 — CID 68591844

IUPACbenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(c2nnco2)CCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)24-17-11-15(18-25-22-13-29-18)9-10-16(17)23-19(26)28-12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyGXVPVEHMRRUJPX-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.53
Rot. Bonds5

About benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate (PubChem CID 68591844) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
PubChem CID68591844
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Namebenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(c2nnco2)CCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)24-17-11-15(18-25-22-13-29-18)9-10-16(17)23-19(26)28-12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyGXVPVEHMRRUJPX-UHFFFAOYSA-N
XLogP3.53
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate
CID 68589815
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate (CID 68591844) is benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CC(c2nnco2)CCC1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate?
The InChIKey is GXVPVEHMRRUJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)24-17-11-15(18-25-22-13-29-18)9-10-16(17)23-19(26)28-12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate?
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate is sourced from PubChem (CID 68591844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).