methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate

C17H28N2O3 — CID 58185566

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2C=CC(CC2)[C@H]1C(C)C)C(C)C
InChIInChI=1S/C17H28N2O3/c1-10(2)14(18-17(21)22-5)16(20)19-13-8-6-12(7-9-13)15(19)11(3)4/h6,8,10-15H,7,9H2,1-5H3,(H,18,21)/t12?,13?,14-,15+/m0/s1
InChIKeyHXHAAXQJKHJJTF-PFSRBDOWSA-N
MW308.42 g/mol
LogP2.57
Rot. Bonds4

About methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate (PubChem CID 58185566) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate
PubChem CID58185566
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2C=CC(CC2)[C@H]1C(C)C)C(C)C
InChIInChI=1S/C17H28N2O3/c1-10(2)14(18-17(21)22-5)16(20)19-13-8-6-12(7-9-13)15(19)11(3)4/h6,8,10-15H,7,9H2,1-5H3,(H,18,21)/t12?,13?,14-,15+/m0/s1
InChIKeyHXHAAXQJKHJJTF-PFSRBDOWSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate (CID 58185566) is methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2C=CC(CC2)[C@H]1C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate?
The InChIKey is HXHAAXQJKHJJTF-PFSRBDOWSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-10(2)14(18-17(21)22-5)16(20)19-13-8-6-12(7-9-13)15(19)11(3)4/h6,8,10-15H,7,9H2,1-5H3,(H,18,21)/t12?,13?,14-,15+/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate has a molecular weight of 308.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-propan-2-yl-2-azabicyclo[2.2.2]oct-5-en-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58185566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).