methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate

C16H17NO3 — CID 10635822

IUPACmethyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C[C@@]2(C(=O)OC)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-11-10-16(15(19)20-2)9-8-13(11)17(16)14(18)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3/t13-,16+/m0/s1
InChIKeyIUFABROVAFKZPU-XJKSGUPXSA-N
MW271.32 g/mol
LogP2.16
Rot. Bonds2

About methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate

methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10635822) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10635822
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C[C@@]2(C(=O)OC)CC[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-11-10-16(15(19)20-2)9-8-13(11)17(16)14(18)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3/t13-,16+/m0/s1
InChIKeyIUFABROVAFKZPU-XJKSGUPXSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.16
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 8-benzoyl-3-methyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15656752
methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10913171
methyl 8-benzoyl-3-phenyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15758871
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683
methyl (1S,5R,6S)-8-benzoyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 10069759
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695267
methyl (1R,3S,5S,8S)-3-methyl-1,5-diphenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 134962694
methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695266
methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
CID 10635081

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate (CID 10635822) is methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate is C=C1C[C@@]2(C(=O)OC)CC[C@@H]1N2C(=O)c1ccccc1.
What is the InChIKey of methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is IUFABROVAFKZPU-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-10-16(15(19)20-2)9-8-13(11)17(16)14(18)12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3/t13-,16+/m0/s1.
What are the key properties of methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate?
methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10635822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).