tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate

C12H19NO3 — CID 59554078

IUPACtert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
SMILESC=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C12H19NO3/c1-6-9-7-12(9,8(2)14)13-10(15)16-11(3,4)5/h6,9H,1,7H2,2-5H3,(H,13,15)/t9-,12+/m0/s1
InChIKeyOVNJUPGANXNGPM-JOYOIKCWSA-N
MW225.29 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate

tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate (PubChem CID 59554078) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
PubChem CID59554078
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
SMILESC=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C12H19NO3/c1-6-9-7-12(9,8(2)14)13-10(15)16-11(3,4)5/h6,9H,1,7H2,2-5H3,(H,13,15)/t9-,12+/m0/s1
InChIKeyOVNJUPGANXNGPM-JOYOIKCWSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;cis-methyl (1R,2R)-2-ethenyl-1-(2-methoxy-2-oxoacetyl)cyclopropane-1-carboxylate
CID 91605875
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
CID 89201848
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[ethyl(methyl)sulfamoyl]carbamoyl]cyclopropyl]carbamate
CID 59386553
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
CID 159128312
CID 159128312
1-[(1R,2S)-2-ethenyl-1-(methylamino)cyclopropyl]ethanone
CID 59493438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate (CID 59554078) is tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate is C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate?
The InChIKey is OVNJUPGANXNGPM-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-9-7-12(9,8(2)14)13-10(15)16-11(3,4)5/h6,9H,1,7H2,2-5H3,(H,13,15)/t9-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate?
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate has a molecular weight of 225.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate is sourced from PubChem (CID 59554078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).