methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C15H24N2O3 — CID 58185610

IUPACmethyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1[C@H]2C=C[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C15H24N2O3/c1-5-12-10-6-7-11(8-10)17(12)14(18)13(9(2)3)16-15(19)20-4/h6-7,9-13H,5,8H2,1-4H3,(H,16,19)/t10-,11+,12-,13-/m0/s1
InChIKeyJTGIPHSYMSGRLQ-RNJOBUHISA-N
MW280.37 g/mol
LogP1.93
Rot. Bonds4

About methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58185610) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58185610
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Namemethyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1[C@H]2C=C[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C15H24N2O3/c1-5-12-10-6-7-11(8-10)17(12)14(18)13(9(2)3)16-15(19)20-4/h6-7,9-13H,5,8H2,1-4H3,(H,16,19)/t10-,11+,12-,13-/m0/s1
InChIKeyJTGIPHSYMSGRLQ-RNJOBUHISA-N
XLogP1.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58185610) is methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1[C@H]2C=C[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JTGIPHSYMSGRLQ-RNJOBUHISA-N. The full InChI is InChI=1S/C15H24N2O3/c1-5-12-10-6-7-11(8-10)17(12)14(18)13(9(2)3)16-15(19)20-4/h6-7,9-13H,5,8H2,1-4H3,(H,16,19)/t10-,11+,12-,13-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 280.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(1S,3S,4R)-3-ethyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).