tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate

C12H19NO2 — CID 124748419

IUPACtert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)13-10-8-6-4-5-7-9(8)10/h4-5,8-10H,6-7H2,1-3H3,(H,13,14)/t8-,9+,10?
InChIKeyXLYHXOPCEVMQKC-ULKQDVFKSA-N
MW209.29 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate

tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate (PubChem CID 124748419) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
PubChem CID124748419
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)13-10-8-6-4-5-7-9(8)10/h4-5,8-10H,6-7H2,1-3H3,(H,13,14)/t8-,9+,10?
InChIKeyXLYHXOPCEVMQKC-ULKQDVFKSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
tert-butyl N-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamate;molecular hydrogen
CID 156824590
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(5aR,9aS)-4,5,5a,6,9,9a-hexahydro-3,1-benzothiazepin-5-yl]carbamate
CID 163791167
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
tert-butyl N-(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl)carbamate
CID 102568823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate (CID 124748419) is tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate is CC(C)(C)OC(=O)NC1[C@H]2CC=CC[C@@H]12.
What is the InChIKey of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate?
The InChIKey is XLYHXOPCEVMQKC-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)15-11(14)13-10-8-6-4-5-7-9(8)10/h4-5,8-10H,6-7H2,1-3H3,(H,13,14)/t8-,9+,10?.
What are the key properties of tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate?
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate has a molecular weight of 209.29 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate is sourced from PubChem (CID 124748419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).