methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C16H26N2O3 — CID 58185606

IUPACmethyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H]1C2C=CC(CC2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C16H26N2O3/c1-5-13-11-6-8-12(9-7-11)18(13)15(19)14(10(2)3)17-16(20)21-4/h6,8,10-14H,5,7,9H2,1-4H3,(H,17,20)/t11?,12?,13-,14+/m1/s1
InChIKeyKCJVFYPXWQUKSN-PQAZSJQKSA-N
MW294.39 g/mol
LogP2.32
Rot. Bonds4

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

methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58185606) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58185606
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Namemethyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H]1C2C=CC(CC2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C16H26N2O3/c1-5-13-11-6-8-12(9-7-11)18(13)15(19)14(10(2)3)17-16(20)21-4/h6,8,10-14H,5,7,9H2,1-4H3,(H,17,20)/t11?,12?,13-,14+/m1/s1
InChIKeyKCJVFYPXWQUKSN-PQAZSJQKSA-N
XLogP2.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
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 methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58185606) is methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@H]1C2C=CC(CC2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KCJVFYPXWQUKSN-PQAZSJQKSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-13-11-6-8-12(9-7-11)18(13)15(19)14(10(2)3)17-16(20)21-4/h6,8,10-14H,5,7,9H2,1-4H3,(H,17,20)/t11?,12?,13-,14+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 294.39 g/mol, XLogP of 2.32, 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-[(3R)-3-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).