trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid

C10H11F2NO4 — CID 151211933

IUPACtrans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@H](C(=O)N2CC(F)(F)C2)C1
InChIInChI=1S/C10H11F2NO4/c11-10(12)3-13(4-10)8(15)6-1-5(14)2-7(6)9(16)17/h6-7H,1-4H2,(H,16,17)/t6-,7-/m1/s1
InChIKeyNKLUVHXVORLUST-RNFRBKRXSA-N
MW247.20 g/mol
LogP0.14
Rot. Bonds2

About trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid

trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid (PubChem CID 151211933) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid
PubChem CID151211933
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Nametrans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)[C@H](C(=O)N2CC(F)(F)C2)C1
InChIInChI=1S/C10H11F2NO4/c11-10(12)3-13(4-10)8(15)6-1-5(14)2-7(6)9(16)17/h6-7H,1-4H2,(H,16,17)/t6-,7-/m1/s1
InChIKeyNKLUVHXVORLUST-RNFRBKRXSA-N
XLogP0.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid (CID 151211933) is trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid is O=C1C[C@@H](C(=O)O)[C@H](C(=O)N2CC(F)(F)C2)C1.
What is the InChIKey of trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid?
The InChIKey is NKLUVHXVORLUST-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H11F2NO4/c11-10(12)3-13(4-10)8(15)6-1-5(14)2-7(6)9(16)17/h6-7H,1-4H2,(H,16,17)/t6-,7-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 247.20 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3,3-difluoroazetidine-1-carbonyl)-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 151211933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).