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

C16H26N2O3 — CID 58185616

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C=C[C@@H](C2)[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C16H26N2O3/c1-9(2)13(17-16(20)21-5)15(19)18-12-7-6-11(8-12)14(18)10(3)4/h6-7,9-14H,8H2,1-5H3,(H,17,20)/t11-,12+,13-,14-/m0/s1
InChIKeyUOGZAAQCRDWNSG-CRWXNKLISA-N
MW294.40 g/mol
LogP2.18
Rot. Bonds4

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate (PubChem CID 58185616) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate
PubChem CID58185616
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C=C[C@@H](C2)[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C16H26N2O3/c1-9(2)13(17-16(20)21-5)15(19)18-12-7-6-11(8-12)14(18)10(3)4/h6-7,9-14H,8H2,1-5H3,(H,17,20)/t11-,12+,13-,14-/m0/s1
InChIKeyUOGZAAQCRDWNSG-CRWXNKLISA-N
XLogP2.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.18
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-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-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-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate (CID 58185616) is methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C=C[C@@H](C2)[C@@H]1C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate?
The InChIKey is UOGZAAQCRDWNSG-CRWXNKLISA-N. The full InChI is InChI=1S/C16H26N2O3/c1-9(2)13(17-16(20)21-5)15(19)18-12-7-6-11(8-12)14(18)10(3)4/h6-7,9-14H,8H2,1-5H3,(H,17,20)/t11-,12+,13-,14-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate has a molecular weight of 294.40 g/mol, XLogP of 2.18, 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-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58185616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).