(2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid

C10H12F2N2O4 — CID 68809957

IUPAC(2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid
SMILESO=C1C[C@@H](C(=O)N2C[C@@H](F)[C@@H](F)C2)N(C(=O)O)C1
InChIInChI=1S/C10H12F2N2O4/c11-6-3-13(4-7(6)12)9(16)8-1-5(15)2-14(8)10(17)18/h6-8H,1-4H2,(H,17,18)/t6-,7+,8-/m0/s1
InChIKeyAPAFRLAUMNIGQA-RNJXMRFFSA-N
MW262.21 g/mol
LogP-0.17
Rot. Bonds1

About (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid

(2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid (PubChem CID 68809957) has the molecular formula C10H12F2N2O4 and a molecular weight of 262.21 g/mol. Its IUPAC name is (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid
PubChem CID68809957
Molecular FormulaC10H12F2N2O4
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Name(2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid
SMILESO=C1C[C@@H](C(=O)N2C[C@@H](F)[C@@H](F)C2)N(C(=O)O)C1
InChIInChI=1S/C10H12F2N2O4/c11-6-3-13(4-7(6)12)9(16)8-1-5(15)2-14(8)10(17)18/h6-8H,1-4H2,(H,17,18)/t6-,7+,8-/m0/s1
InChIKeyAPAFRLAUMNIGQA-RNJXMRFFSA-N
XLogP-0.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-difluoropyrrolidine-1-carbonyl)-4-oxopyrrolidine-1-carboxylic acid
CID 68809956
tert-butyl (2S,4R)-2-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68811255
(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid
CID 69249067
(3R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
CID 175579106
(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carboxylic acid
CID 135307863
(2S)-1-[3-[[3-[(2S)-2-carboxy-4-oxopyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 12773673
(5S)-5-acetyl-1-propanoylpyrrolidin-3-one
CID 142269087
(2S,4S)-4-amino-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 154462534
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717
(2S)-4-oxo-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 57127150
5-acetyl-1-methylpyrrolidin-3-one;ethane
CID 142036222
3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
CID 174864585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid (CID 68809957) is (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid is O=C1C[C@@H](C(=O)N2C[C@@H](F)[C@@H](F)C2)N(C(=O)O)C1.
What is the InChIKey of (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid?
The InChIKey is APAFRLAUMNIGQA-RNJXMRFFSA-N. The full InChI is InChI=1S/C10H12F2N2O4/c11-6-3-13(4-7(6)12)9(16)8-1-5(15)2-14(8)10(17)18/h6-8H,1-4H2,(H,17,18)/t6-,7+,8-/m0/s1.
What are the key properties of (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid?
(2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid has a molecular weight of 262.21 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68809957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).