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

C14H22N2O3 — CID 118438681

IUPACmethyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-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-/m0/s1
InChIKeyLLXUHUHVJBHQRL-USZNOCQGSA-N
MW266.34 g/mol
LogP1.54
Rot. Bonds3

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

methyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 118438681) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-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-[(1R,3S,4S)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate
PubChem CID118438681
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-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-/m0/s1
InChIKeyLLXUHUHVJBHQRL-USZNOCQGSA-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-[(1R,3S,4S)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

CID 159095862
CID 159095862
CID 68091287
CID 68091287
CID 68091288
CID 68091288
CID 53254516
CID 53254516
CID 135002029
CID 135002029
CID 57558937
CID 57558937
CID 58185566
CID 58185566
CID 58185569
CID 58185569
CID 58185606
CID 58185606
CID 58185610
CID 58185610
CID 58185616
CID 58185616
CID 58209506
CID 58209506

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-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-[(1R,3S,4S)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate (CID 118438681) is methyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-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-[(1R,3S,4S)-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-[(1R,3S,4S)-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-[(1R,3S,4S)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is LLXUHUHVJBHQRL-USZNOCQGSA-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-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(1R,3S,4S)-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-[(1R,3S,4S)-3-methyl-2-azabicyclo[2.2.1]hept-5-en-2-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118438681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).