tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate

C13H20N2O3 — CID 67264027

IUPACtert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10-8-5-4-7(6-8)9(10)11(14)16/h4-5,7-10H,6H2,1-3H3,(H2,14,16)(H,15,17)/t7-,8+,9+,10-/m1/s1
InChIKeyDJGMHEFBXRYKPW-XFWSIPNHSA-N
MW252.31 g/mol
LogP1.19
Rot. Bonds2

About tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate

tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate (PubChem CID 67264027) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate
PubChem CID67264027
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10-8-5-4-7(6-8)9(10)11(14)16/h4-5,7-10H,6H2,1-3H3,(H2,14,16)(H,15,17)/t7-,8+,9+,10-/m1/s1
InChIKeyDJGMHEFBXRYKPW-XFWSIPNHSA-N
XLogP1.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate (CID 67264027) is tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The InChIKey is DJGMHEFBXRYKPW-XFWSIPNHSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-10-8-5-4-7(6-8)9(10)11(14)16/h4-5,7-10H,6H2,1-3H3,(H2,14,16)(H,15,17)/t7-,8+,9+,10-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate has a molecular weight of 252.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]carbamate is sourced from PubChem (CID 67264027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).