tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone

C28H44N2O5 — CID 158464133

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1.O=C=N[C@H](C(=O)C1CC1)C1CCCCC1
InChIInChI=1S/C16H27NO3.C12H17NO2/c1-16(2,3)20-15(19)17-13(14(18)12-9-10-12)11-7-5-4-6-8-11;14-8-13-11(12(15)10-6-7-10)9-4-2-1-3-5-9/h11-13H,4-10H2,1-3H3,(H,17,19);9-11H,1-7H2/t13-;11-/m00/s1
InChIKeyHFNSUKUUQJUMRB-DMGMNCNXSA-N
MW488.67 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone

tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone (PubChem CID 158464133) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone
PubChem CID158464133
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1.O=C=N[C@H](C(=O)C1CC1)C1CCCCC1
InChIInChI=1S/C16H27NO3.C12H17NO2/c1-16(2,3)20-15(19)17-13(14(18)12-9-10-12)11-7-5-4-6-8-11;14-8-13-11(12(15)10-6-7-10)9-4-2-1-3-5-9/h11-13H,4-10H2,1-3H3,(H,17,19);9-11H,1-7H2/t13-;11-/m00/s1
InChIKeyHFNSUKUUQJUMRB-DMGMNCNXSA-N
XLogP5.69
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone with MolForge

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Related Compounds

tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate
CID 165471005
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
tert-butyl N-[1-cyclohexyl-2-(methylamino)prop-2-enyl]carbamate
CID 142933904
tert-butyl N-[(1S)-1-cyclopentyl-2-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-oxoethyl]carbamate
CID 142867245
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
tert-butyl N-[1-cyclobutyl-2-(2-methylhydrazinyl)-2-oxoethyl]carbamate
CID 116849479
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
tert-butyl N-[(1S)-2-[(2S,5S)-2-cyano-5-methylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 66756849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone (CID 158464133) is tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone is CC(C)(C)OC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1.O=C=N[C@H](C(=O)C1CC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone?
The InChIKey is HFNSUKUUQJUMRB-DMGMNCNXSA-N. The full InChI is InChI=1S/C16H27NO3.C12H17NO2/c1-16(2,3)20-15(19)17-13(14(18)12-9-10-12)11-7-5-4-6-8-11;14-8-13-11(12(15)10-6-7-10)9-4-2-1-3-5-9/h11-13H,4-10H2,1-3H3,(H,17,19);9-11H,1-7H2/t13-;11-/m00/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone?
tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone has a molecular weight of 488.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamate;(2S)-2-cyclohexyl-1-cyclopropyl-2-isocyanatoethanone is sourced from PubChem (CID 158464133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).