methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C15H18FNO2 — CID 176801223

IUPACmethyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1[C@H](c1ccc(F)cc1)CC2
InChIInChI=1S/C15H18FNO2/c1-19-14(18)15-8-2-10-17(15)13(7-9-15)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3/t13-,15?/m0/s1
InChIKeyWKZDIAZRULWDHF-CFMCSPIPSA-N
MW263.31 g/mol
LogP2.67
Rot. Bonds2

About methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 176801223) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID176801223
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Namemethyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1[C@H](c1ccc(F)cc1)CC2
InChIInChI=1S/C15H18FNO2/c1-19-14(18)15-8-2-10-17(15)13(7-9-15)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3/t13-,15?/m0/s1
InChIKeyWKZDIAZRULWDHF-CFMCSPIPSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
2,5-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814299
Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 44572274
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 44572275
methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572276
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 44573186
Methyl (5S)-5-phenyl-L-prolinate
CID 11063577
Methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 118115667
methyl (2S,4R)-1-benzyl-4-fluoro-pyrrolidine-2-carboxylate
CID 154633324

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 176801223) is methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)C12CCCN1[C@H](c1ccc(F)cc1)CC2.
What is the InChIKey of methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is WKZDIAZRULWDHF-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-19-14(18)15-8-2-10-17(15)13(7-9-15)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3/t13-,15?/m0/s1.
What are the key properties of methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-fluorophenyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 176801223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).