ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene

C16H27F2NO2S — CID 177213270

IUPACethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene
SMILESCC.CF.COC(=O)[C@@]12CCCN1CC(F)C2.c1ccsc1
InChIInChI=1S/C9H14FNO2.C4H4S.C2H6.CH3F/c1-13-8(12)9-3-2-4-11(9)6-7(10)5-9;1-2-4-5-3-1;2*1-2/h7H,2-6H2,1H3;1-4H;1-2H3;1H3/t7?,9-;;;/m0.../s1
InChIKeyVPICCBRBAARGJC-AOJOBYHASA-N
MW335.46 g/mol
LogP4.10
Rot. Bonds1

About ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene

ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene (PubChem CID 177213270) has the molecular formula C16H27F2NO2S and a molecular weight of 335.46 g/mol. Its IUPAC name is ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene.

Molecular Properties

Compound Nameethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene
PubChem CID177213270
Molecular FormulaC16H27F2NO2S
Molecular Weight335.46 g/mol
Exact Mass335.17
IUPAC Nameethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene
SMILESCC.CF.COC(=O)[C@@]12CCCN1CC(F)C2.c1ccsc1
InChIInChI=1S/C9H14FNO2.C4H4S.C2H6.CH3F/c1-13-8(12)9-3-2-4-11(9)6-7(10)5-9;1-2-4-5-3-1;2*1-2/h7H,2-6H2,1H3;1-4H;1-2H3;1H3/t7?,9-;;;/m0.../s1
InChIKeyVPICCBRBAARGJC-AOJOBYHASA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methanol;methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene
CID 177213152
fluoromethane;methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene
CID 177213248

Frequently Asked Questions

What is the IUPAC name of ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene?
The IUPAC name of ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene (CID 177213270) is ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene.
What is the SMILES notation for ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene?
The canonical SMILES for ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene is CC.CF.COC(=O)[C@@]12CCCN1CC(F)C2.c1ccsc1.
What is the InChIKey of ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene?
The InChIKey is VPICCBRBAARGJC-AOJOBYHASA-N. The full InChI is InChI=1S/C9H14FNO2.C4H4S.C2H6.CH3F/c1-13-8(12)9-3-2-4-11(9)6-7(10)5-9;1-2-4-5-3-1;2*1-2/h7H,2-6H2,1H3;1-4H;1-2H3;1H3/t7?,9-;;;/m0.../s1.
What are the key properties of ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene?
ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene has a molecular weight of 335.46 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoromethane;methyl (8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate;thiophene is sourced from PubChem (CID 177213270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).