methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C15H17NO2 — CID 101411862

IUPACmethyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-18-15(17)14-12-7-8-13(9-12)16(14)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyVGZBIAUHVWMWKZ-MJBXVCDLSA-N
MW243.31 g/mol
LogP1.99
Rot. Bonds3

About methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 101411862) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID101411862
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-18-15(17)14-12-7-8-13(9-12)16(14)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyVGZBIAUHVWMWKZ-MJBXVCDLSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 121205295
(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 98462583
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
CID 118951753
methyl (1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11149559
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11780161
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 15487669

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 101411862) is methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1Cc1ccccc1.
What is the InChIKey of methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is VGZBIAUHVWMWKZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H17NO2/c1-18-15(17)14-12-7-8-13(9-12)16(14)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 101411862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).