tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H27NO4 — CID 151847511

IUPACtert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1[C@@H]2C=CC[C@@H]21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-16(2,3)21-14(19)18(15(20)22-17(4,5)6)10-13-11-8-7-9-12(11)13/h7-8,11-13H,9-10H2,1-6H3/t11-,12+,13-/m1/s1
InChIKeySHYWUIAUVFJHRU-FRRDWIJNSA-N
MW309.41 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 151847511) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID151847511
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1[C@@H]2C=CC[C@@H]21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-16(2,3)21-14(19)18(15(20)22-17(4,5)6)10-13-11-8-7-9-12(11)13/h7-8,11-13H,9-10H2,1-6H3/t11-,12+,13-/m1/s1
InChIKeySHYWUIAUVFJHRU-FRRDWIJNSA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154696883
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-[(1R,2R)-2-butoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 101466009
tert-butyl N-[(1R,2S)-2-butoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 101466013
tert-butyl N-hydroxy-N-[(1S,2S)-2-(2-methoxyethoxy)cyclopent-3-en-1-yl]carbamate
CID 42642819
methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate
CID 142441422
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[2-(dimethylamino)acetyl]-N-ethylcarbamate
CID 173318697
tert-butyl N-(4-ethylcyclopent-2-en-1-yl)-N-hydroxycarbamate
CID 85373698
tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate
CID 163631186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 151847511) is tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C[C@@H]1[C@@H]2C=CC[C@@H]21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SHYWUIAUVFJHRU-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16(2,3)21-14(19)18(15(20)22-17(4,5)6)10-13-11-8-7-9-12(11)13/h7-8,11-13H,9-10H2,1-6H3/t11-,12+,13-/m1/s1.
What are the key properties of tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 151847511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).