methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate

C7H9F2NO2 — CID 45116139

IUPACmethyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=C(F)F)CN1
InChIInChI=1S/C7H9F2NO2/c1-12-7(11)5-2-4(3-10-5)6(8)9/h5,10H,2-3H2,1H3/t5-/m0/s1
InChIKeyDMKCAASRFYEMCH-YFKPBYRVSA-N
MW177.15 g/mol
LogP0.67
Rot. Bonds1

About methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate

methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate (PubChem CID 45116139) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
PubChem CID45116139
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Namemethyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=C(F)F)CN1
InChIInChI=1S/C7H9F2NO2/c1-12-7(11)5-2-4(3-10-5)6(8)9/h5,10H,2-3H2,1H3/t5-/m0/s1
InChIKeyDMKCAASRFYEMCH-YFKPBYRVSA-N
XLogP0.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate (CID 45116139) is methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(=C(F)F)CN1.
What is the InChIKey of methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
The InChIKey is DMKCAASRFYEMCH-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9F2NO2/c1-12-7(11)5-2-4(3-10-5)6(8)9/h5,10H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate?
methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate has a molecular weight of 177.15 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(difluoromethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45116139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).