methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C16H20FNO3 — CID 177212994

IUPACmethyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@]12C[C@H](F)CN1[C@@H](c1ccccc1)[C@@H](CO)C2
InChIInChI=1S/C16H20FNO3/c1-21-15(20)16-7-12(10-19)14(11-5-3-2-4-6-11)18(16)9-13(17)8-16/h2-6,12-14,19H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1
InChIKeyFAMOQBTZNRKMFH-HOSILWTGSA-N
MW293.34 g/mol
LogP1.70
Rot. Bonds3

About methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 177212994) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID177212994
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@]12C[C@H](F)CN1[C@@H](c1ccccc1)[C@@H](CO)C2
InChIInChI=1S/C16H20FNO3/c1-21-15(20)16-7-12(10-19)14(11-5-3-2-4-6-11)18(16)9-13(17)8-16/h2-6,12-14,19H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1
InChIKeyFAMOQBTZNRKMFH-HOSILWTGSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-1-benzyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 69955247
1-fluorobutyl (2R,4R,5R)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 69962680
Methyl (1S,3S,4S,6R,7R)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86598899
(2R,3R,5S)-2-(3,4-difluorophenyl)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 130359281
ethyl (2R,5S)-5-(3-fluorophenyl)-1-prop-2-enylpyrrolidine-2-carboxylate
CID 141700784
methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 166524877
methyl (1S,3S,4S,7S)-7-fluoro-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 166561163
methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 169228068
methyl 5-(4-fluorophenyl)-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 169228098
methyl (3S,3aS,5S)-6a-fluoro-5-hydroxy-2-[(1R)-1-phenylethyl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 173978813
methyl (3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 175379414

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 177212994) is methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)[C@]12C[C@H](F)CN1[C@@H](c1ccccc1)[C@@H](CO)C2.
What is the InChIKey of methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is FAMOQBTZNRKMFH-HOSILWTGSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-21-15(20)16-7-12(10-19)14(11-5-3-2-4-6-11)18(16)9-13(17)8-16/h2-6,12-14,19H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1.
What are the key properties of methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6S,8S)-6-fluoro-2-(hydroxymethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 177212994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).