tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)

C35H53N3O11 — CID 161043935

IUPACtert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=C[C@@H]1C2.CC1=CC[C@@H](NC(=O)OC(C)(C)C)C1.CC1C=C[C@@H](NC(=O)OC(C)(C)C)C1.O=C=O.O=C=O
InChIInChI=1S/C11H15NO3.2C11H19NO2.2CO2/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;2*1-8-5-6-9(7-8)12-10(13)14-11(2,3)4;2*2-1-3/h4-5,7-8H,6H2,1-3H3;5,9H,6-7H2,1-4H3,(H,12,13);5-6,8-9H,7H2,1-4H3,(H,12,13);;/t7-,8+;9-;8?,9-;;/m011../s1
InChIKeyUBGBPMYPNWJRIT-XRENZUDCSA-N
MW691.82 g/mol
LogP5.64
Rot. Bonds2

About tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)

tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide) (PubChem CID 161043935) has the molecular formula C35H53N3O11 and a molecular weight of 691.82 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide).

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)
PubChem CID161043935
Molecular FormulaC35H53N3O11
Molecular Weight691.82 g/mol
Exact Mass691.37
IUPAC Nametert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=C[C@@H]1C2.CC1=CC[C@@H](NC(=O)OC(C)(C)C)C1.CC1C=C[C@@H](NC(=O)OC(C)(C)C)C1.O=C=O.O=C=O
InChIInChI=1S/C11H15NO3.2C11H19NO2.2CO2/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;2*1-8-5-6-9(7-8)12-10(13)14-11(2,3)4;2*2-1-3/h4-5,7-8H,6H2,1-3H3;5,9H,6-7H2,1-4H3,(H,12,13);5-6,8-9H,7H2,1-4H3,(H,12,13);;/t7-,8+;9-;8?,9-;;/m011../s1
InChIKeyUBGBPMYPNWJRIT-XRENZUDCSA-N
XLogP5.64
TPSA191.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)?
The IUPAC name of tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide) (CID 161043935) is tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide).
What is the SMILES notation for tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)?
The canonical SMILES for tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide) is CC(C)(C)OC(=O)N1C(=O)[C@H]2C=C[C@@H]1C2.CC1=CC[C@@H](NC(=O)OC(C)(C)C)C1.CC1C=C[C@@H](NC(=O)OC(C)(C)C)C1.O=C=O.O=C=O.
What is the InChIKey of tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)?
The InChIKey is UBGBPMYPNWJRIT-XRENZUDCSA-N. The full InChI is InChI=1S/C11H15NO3.2C11H19NO2.2CO2/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;2*1-8-5-6-9(7-8)12-10(13)14-11(2,3)4;2*2-1-3/h4-5,7-8H,6H2,1-3H3;5,9H,6-7H2,1-4H3,(H,12,13);5-6,8-9H,7H2,1-4H3,(H,12,13);;/t7-,8+;9-;8?,9-;;/m011../s1.
What are the key properties of tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)?
tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide) has a molecular weight of 691.82 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide) is sourced from PubChem (CID 161043935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).