tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate

C16H27NO3 — CID 87517304

IUPACtert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate
SMILESCC(C)[C@@]12CCC(CC=O)(NC(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C16H27NO3/c1-11(2)15-6-7-16(8-9-18,12(15)10-15)17-13(19)20-14(3,4)5/h9,11-12H,6-8,10H2,1-5H3,(H,17,19)/t12-,15+,16?/m1/s1
InChIKeyPSOJNTQBZABNPX-AVPQSEQGSA-N
MW281.40 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate

tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate (PubChem CID 87517304) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate
PubChem CID87517304
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate
SMILESCC(C)[C@@]12CCC(CC=O)(NC(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C16H27NO3/c1-11(2)15-6-7-16(8-9-18,12(15)10-15)17-13(19)20-14(3,4)5/h9,11-12H,6-8,10H2,1-5H3,(H,17,19)/t12-,15+,16?/m1/s1
InChIKeyPSOJNTQBZABNPX-AVPQSEQGSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-1-[(propan-2-ylamino)methyl]cyclopropyl]carbamate
CID 90323073
tert-butyl N-[(1R,2R)-2-(hydroxymethyl)-1-[(propan-2-ylamino)methyl]cyclopropyl]carbamate
CID 90323155
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate
CID 84799291
tert-butyl N-[(1S,2R)-2-[(2R)-1-hydroxypropan-2-yl]-1-prop-2-enylcyclopentyl]carbamate
CID 10956996
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)cyclobutane-1-carboxylate
CID 119054900
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]butanoic acid
CID 146204300
tert-butyl N-[(1R)-2-(aminomethyl)-1-ethylcyclobutyl]carbamate
CID 163598216
(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid
CID 10729698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate (CID 87517304) is tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate is CC(C)[C@@]12CCC(CC=O)(NC(=O)OC(C)(C)C)[C@@H]1C2.
What is the InChIKey of tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate?
The InChIKey is PSOJNTQBZABNPX-AVPQSEQGSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(2)15-6-7-16(8-9-18,12(15)10-15)17-13(19)20-14(3,4)5/h9,11-12H,6-8,10H2,1-5H3,(H,17,19)/t12-,15+,16?/m1/s1.
What are the key properties of tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate?
tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate is sourced from PubChem (CID 87517304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).