ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate

C12H20FNO2 — CID 170726363

IUPACethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate
SMILESCCCC1(C(=O)OCC)C/C(=C/F)CN1C
InChIInChI=1S/C12H20FNO2/c1-4-6-12(11(15)16-5-2)7-10(8-13)9-14(12)3/h8H,4-7,9H2,1-3H3/b10-8-
InChIKeyMNPRVFQBFMVAHA-NTMALXAHSA-N
MW229.29 g/mol
LogP2.28
Rot. Bonds4

About ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate

ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate (PubChem CID 170726363) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate
PubChem CID170726363
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Nameethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate
SMILESCCCC1(C(=O)OCC)C/C(=C/F)CN1C
InChIInChI=1S/C12H20FNO2/c1-4-6-12(11(15)16-5-2)7-10(8-13)9-14(12)3/h8H,4-7,9H2,1-3H3/b10-8-
InChIKeyMNPRVFQBFMVAHA-NTMALXAHSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate
CID 178101464
ethyl 2-fluoro-5-methylidene-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 118132084
Methyl (2R,7aR)-2-Fluoro-6-methylenehexahydro-1H-pyrrolizine-7a-carboxylate
CID 165123712
Methyl 2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizine-8-carboxylate
CID 166095733
methyl 2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 166095803
Methyl 2,2-difluoro-6-methylidene-1,3,5,7-tetrahydropyrrolizine-8-carboxylate
CID 167494776
methyl (2S)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 167494781
ethyl (2R)-2-fluoro-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 167494808
methyl (2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 167494828
ethyl (2R,8R)-2-fluoro-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 167494872
ethyl (6R,7aS)-6-fluoro-1-methylidene-hexahydro-1H-pyrrolizine-7a-carboxylate
CID 167494874
methyl 2-fluoro-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 167494914

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate (CID 170726363) is ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate is CCCC1(C(=O)OCC)C/C(=C/F)CN1C.
What is the InChIKey of ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate?
The InChIKey is MNPRVFQBFMVAHA-NTMALXAHSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-4-6-12(11(15)16-5-2)7-10(8-13)9-14(12)3/h8H,4-7,9H2,1-3H3/b10-8-.
What are the key properties of ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate?
ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate has a molecular weight of 229.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-(fluoromethylidene)-1-methyl-2-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 170726363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).