tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C15H22N2O3 — CID 53254516

IUPACtert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESC=CCNC(=O)[C@@]12C=C[C@@H](CC1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-5-10-16-12(18)15-8-6-11(7-9-15)17(15)13(19)20-14(2,3)4/h5-6,8,11H,1,7,9-10H2,2-4H3,(H,16,18)/t11-,15+/m0/s1
InChIKeyXYWTUQMIXRYVKP-XHDPSFHLSA-N
MW278.35 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 53254516) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID53254516
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESC=CCNC(=O)[C@@]12C=C[C@@H](CC1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-5-10-16-12(18)15-8-6-11(7-9-15)17(15)13(19)20-14(2,3)4/h5-6,8,11H,1,7,9-10H2,2-4H3,(H,16,18)/t11-,15+/m0/s1
InChIKeyXYWTUQMIXRYVKP-XHDPSFHLSA-N
XLogP2.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,5R)-3-[(2-fluorocyclohex-2-en-1-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019841
Tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
CID 139371742
tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate
CID 122372181
tert-butyl N-[(2S)-1-[(1S)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate
CID 122372185
tert-butyl N-[(2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate
CID 122372192
tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate
CID 122372193
t-Butyl-1-(cyclohex-2-enyl)-5-oxopyrrolidine-2-carbonylcarbamate
CID 138757033
tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-5-oxopyrrolidine-2-carbonyl]carbamate
CID 139247451
tert-butyl (2R,4S)-2-[[(1R)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825587
tert-butyl (2R,4S)-2-[[(1S)-cyclohex-2-en-1-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825588
tert-butyl (2R,4S)-2-(cyclohex-2-en-1-ylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 121516178
Tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91302268

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 53254516) is tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is C=CCNC(=O)[C@@]12C=C[C@@H](CC1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is XYWTUQMIXRYVKP-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-10-16-12(18)15-8-6-11(7-9-15)17(15)13(19)20-14(2,3)4/h5-6,8,11H,1,7,9-10H2,2-4H3,(H,16,18)/t11-,15+/m0/s1.
What are the key properties of tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-1-(prop-2-enylcarbamoyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 53254516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).