tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate

C12H17NO4 — CID 132934426

IUPACtert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C[C@@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-9-5-4-7-6-8(9)10(14)16-7/h4-5,7-9H,6H2,1-3H3,(H,13,15)/t7-,8-,9-/m1/s1
InChIKeyISPHLGFCGHQCPV-IWSPIJDZSA-N
MW239.27 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate

tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate (PubChem CID 132934426) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
PubChem CID132934426
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nametert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C[C@@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-9-5-4-7-6-8(9)10(14)16-7/h4-5,7-9H,6H2,1-3H3,(H,13,15)/t7-,8-,9-/m1/s1
InChIKeyISPHLGFCGHQCPV-IWSPIJDZSA-N
XLogP1.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
CID 102155814
[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
CID 14704480
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate (CID 132934426) is tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C=C[C@@H]2C[C@H]1C(=O)O2.
What is the InChIKey of tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate?
The InChIKey is ISPHLGFCGHQCPV-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-9-5-4-7-6-8(9)10(14)16-7/h4-5,7-9H,6H2,1-3H3,(H,13,15)/t7-,8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate?
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate is sourced from PubChem (CID 132934426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).