benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C20H28N2O5 — CID 89152374

IUPACbenzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)[C@H](C=O)C1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)21-16-9-10-17(15(11-16)12-23)22-18(24)26-13-14-7-5-4-6-8-14/h4-8,12,15-17H,9-11,13H2,1-3H3,(H,21,25)(H,22,24)/t15-,16+,17-/m0/s1
InChIKeyPTAREBBDXBDGPI-BBWFWOEESA-N
MW376.45 g/mol
LogP3.17
Rot. Bonds5

About benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 89152374) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID89152374
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namebenzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)[C@H](C=O)C1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)21-16-9-10-17(15(11-16)12-23)22-18(24)26-13-14-7-5-4-6-8-14/h4-8,12,15-17H,9-11,13H2,1-3H3,(H,21,25)(H,22,24)/t15-,16+,17-/m0/s1
InChIKeyPTAREBBDXBDGPI-BBWFWOEESA-N
XLogP3.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
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-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
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-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 89152374) is benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NC(=O)OCc2ccccc2)[C@H](C=O)C1.
What is the InChIKey of benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is PTAREBBDXBDGPI-BBWFWOEESA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)21-16-9-10-17(15(11-16)12-23)22-18(24)26-13-14-7-5-4-6-8-14/h4-8,12,15-17H,9-11,13H2,1-3H3,(H,21,25)(H,22,24)/t15-,16+,17-/m0/s1.
What are the key properties of benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 376.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 89152374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).