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

C21H32N2O6S — CID 69285763

IUPACbenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccccc2)C(CS(C)(=O)=O)C1
InChIInChI=1S/C21H32N2O6S/c1-21(2,3)29-20(25)22-17-10-11-18(16(12-17)14-30(4,26)27)23-19(24)28-13-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyUCQZQPMOQJKHSF-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.02
Rot. Bonds6

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

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate (PubChem CID 69285763) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
PubChem CID69285763
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Namebenzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccccc2)C(CS(C)(=O)=O)C1
InChIInChI=1S/C21H32N2O6S/c1-21(2,3)29-20(25)22-17-10-11-18(16(12-17)14-30(4,26)27)23-19(24)28-13-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyUCQZQPMOQJKHSF-UHFFFAOYSA-N
XLogP3.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate
CID 69284585
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
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
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
[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074947
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate (CID 69285763) is benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccccc2)C(CS(C)(=O)=O)C1.
What is the InChIKey of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate?
The InChIKey is UCQZQPMOQJKHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-21(2,3)29-20(25)22-17-10-11-18(16(12-17)14-30(4,26)27)23-19(24)28-13-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate?
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate has a molecular weight of 440.56 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate is sourced from PubChem (CID 69285763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).