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

C14H22N2O3 — CID 118438689

IUPACmethyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C=C[C@@H](C2)[C@H]1C)C(C)C
InChIInChI=1S/C14H22N2O3/c1-8(2)12(15-14(18)19-4)13(17)16-9(3)10-5-6-11(16)7-10/h5-6,8-12H,7H2,1-4H3,(H,15,18)/t9-,10+,11-,12+/m1/s1
InChIKeyLLXUHUHVJBHQRL-KXNHARMFSA-N
MW266.34 g/mol
LogP1.54
Rot. Bonds3

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

methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 118438689) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate
PubChem CID118438689
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C=C[C@@H](C2)[C@H]1C)C(C)C
InChIInChI=1S/C14H22N2O3/c1-8(2)12(15-14(18)19-4)13(17)16-9(3)10-5-6-11(16)7-10/h5-6,8-12H,7H2,1-4H3,(H,15,18)/t9-,10+,11-,12+/m1/s1
InChIKeyLLXUHUHVJBHQRL-KXNHARMFSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.54
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-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate (CID 118438689) is methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-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.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is LLXUHUHVJBHQRL-KXNHARMFSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-8(2)12(15-14(18)19-4)13(17)16-9(3)10-5-6-11(16)7-10/h5-6,8-12H,7H2,1-4H3,(H,15,18)/t9-,10+,11-,12+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 266.34 g/mol, XLogP of 1.54, 3 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-[(1S,3R,4R)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118438689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).