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

C22H31N5O4 — CID 68589815

IUPACbenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate
SMILESCn1ncnc1C1CCC(NC(=O)OCc2ccccc2)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)31-21(29)26-18-12-16(19-23-14-24-27(19)4)10-11-17(18)25-20(28)30-13-15-8-6-5-7-9-15/h5-9,14,16-18H,10-13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyRCSDBCLAQBCEIA-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.27
Rot. Bonds5

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

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate (PubChem CID 68589815) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate
PubChem CID68589815
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Namebenzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate
SMILESCn1ncnc1C1CCC(NC(=O)OCc2ccccc2)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)31-21(29)26-18-12-16(19-23-14-24-27(19)4)10-11-17(18)25-20(28)30-13-15-8-6-5-7-9-15/h5-9,14,16-18H,10-13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyRCSDBCLAQBCEIA-UHFFFAOYSA-N
XLogP3.27
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
CID 68591844
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
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
(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-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate (CID 68589815) is benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate is Cn1ncnc1C1CCC(NC(=O)OCc2ccccc2)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate?
The InChIKey is RCSDBCLAQBCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-22(2,3)31-21(29)26-18-12-16(19-23-14-24-27(19)4)10-11-17(18)25-20(28)30-13-15-8-6-5-7-9-15/h5-9,14,16-18H,10-13H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate?
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 3.27, 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-(2-methyl-1,2,4-triazol-3-yl)cyclohexyl]carbamate is sourced from PubChem (CID 68589815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).