benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C21H32N2O5 — CID 68765592

IUPACbenzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(O)C1CC(NC(=O)OC(C)(C)C)CCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-14(24)17-12-16(22-20(26)28-21(2,3)4)10-11-18(17)23-19(25)27-13-15-8-6-5-7-9-15/h5-9,14,16-18,24H,10-13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyQXRZDLQDCVMQKU-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.36
Rot. Bonds5

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

benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 68765592) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID68765592
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namebenzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(O)C1CC(NC(=O)OC(C)(C)C)CCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-14(24)17-12-16(22-20(26)28-21(2,3)4)10-11-18(17)23-19(25)27-13-15-8-6-5-7-9-15/h5-9,14,16-18,24H,10-13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyQXRZDLQDCVMQKU-UHFFFAOYSA-N
XLogP3.36
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 87589848
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
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
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
[(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
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 68765592) is benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(O)C1CC(NC(=O)OC(C)(C)C)CCC1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is QXRZDLQDCVMQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(24)17-12-16(22-20(26)28-21(2,3)4)10-11-18(17)23-19(25)27-13-15-8-6-5-7-9-15/h5-9,14,16-18,24H,10-13H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 392.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 68765592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).