methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C17H21NO2 — CID 10849738

IUPACmethyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(c1ccccc1)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C17H21NO2/c1-11(12-7-5-4-6-8-12)15-13-9-10-14(18(13)2)16(15)17(19)20-3/h4-8,13-16H,1,9-10H2,2-3H3/t13-,14+,15+,16+/m0/s1
InChIKeyQINAREKLLNAUHV-ZJIFWQFVSA-N
MW271.36 g/mol
LogP2.58
Rot. Bonds3

About methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10849738) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10849738
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(c1ccccc1)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C17H21NO2/c1-11(12-7-5-4-6-8-12)15-13-9-10-14(18(13)2)16(15)17(19)20-3/h4-8,13-16H,1,9-10H2,2-3H3/t13-,14+,15+,16+/m0/s1
InChIKeyQINAREKLLNAUHV-ZJIFWQFVSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 10849738) is methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is C=C(c1ccccc1)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@@H]1N2C.
What is the InChIKey of methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QINAREKLLNAUHV-ZJIFWQFVSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11(12-7-5-4-6-8-12)15-13-9-10-14(18(13)2)16(15)17(19)20-3/h4-8,13-16H,1,9-10H2,2-3H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10849738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).