(2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid

C6H7F2NO3 — CID 10910140

IUPAC(2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C(F)F)C(=O)N1
InChIInChI=1S/C6H7F2NO3/c7-4(8)2-1-3(6(11)12)9-5(2)10/h2-4H,1H2,(H,9,10)(H,11,12)/t2-,3+/m1/s1
InChIKeyKLELVPPNXSLDOF-GBXIJSLDSA-N
MW179.12 g/mol
LogP-0.16
Rot. Bonds2

About (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid

(2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 10910140) has the molecular formula C6H7F2NO3 and a molecular weight of 179.12 g/mol. Its IUPAC name is (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID10910140
Molecular FormulaC6H7F2NO3
Molecular Weight179.12 g/mol
Exact Mass179.04
IUPAC Name(2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C(F)F)C(=O)N1
InChIInChI=1S/C6H7F2NO3/c7-4(8)2-1-3(6(11)12)9-5(2)10/h2-4H,1H2,(H,9,10)(H,11,12)/t2-,3+/m1/s1
InChIKeyKLELVPPNXSLDOF-GBXIJSLDSA-N
XLogP-0.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid (CID 10910140) is (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](C(F)F)C(=O)N1.
What is the InChIKey of (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is KLELVPPNXSLDOF-GBXIJSLDSA-N. The full InChI is InChI=1S/C6H7F2NO3/c7-4(8)2-1-3(6(11)12)9-5(2)10/h2-4H,1H2,(H,9,10)(H,11,12)/t2-,3+/m1/s1.
What are the key properties of (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid?
(2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 179.12 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10910140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).