3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid

C14H13ClFNO4 — CID 114488877

IUPAC3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid
SMILESO=C(O)C1OCC(=O)N(C2CC2)C1c1cccc(Cl)c1F
InChIInChI=1S/C14H13ClFNO4/c15-9-3-1-2-8(11(9)16)12-13(14(19)20)21-6-10(18)17(12)7-4-5-7/h1-3,7,12-13H,4-6H2,(H,19,20)
InChIKeyVFWXOTXARKLMGK-UHFFFAOYSA-N
MW313.71 g/mol
LogP1.99
Rot. Bonds3

About 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid

3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid (PubChem CID 114488877) has the molecular formula C14H13ClFNO4 and a molecular weight of 313.71 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid
PubChem CID114488877
Molecular FormulaC14H13ClFNO4
Molecular Weight313.71 g/mol
Exact Mass313.05
IUPAC Name3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid
SMILESO=C(O)C1OCC(=O)N(C2CC2)C1c1cccc(Cl)c1F
InChIInChI=1S/C14H13ClFNO4/c15-9-3-1-2-8(11(9)16)12-13(14(19)20)21-6-10(18)17(12)7-4-5-7/h1-3,7,12-13H,4-6H2,(H,19,20)
InChIKeyVFWXOTXARKLMGK-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-7-(3-chloro-2-fluorophenyl)-1-cyclopropylazepan-2-one
CID 114488949
2-(2-chloro-6-fluorophenyl)-1-cyclopropyl-6-oxopiperidine-3-carboxylic acid
CID 63379163
(2R,3R)-2-(2-chlorophenyl)-1-cyclohexyl-6-oxopiperidine-3-carboxylic acid
CID 6928851
(2R,3S)-4-benzyl-5-oxo-3-phenylmorpholine-2-carboxylic acid
CID 164663630
3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 114018048
3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 114075912
(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxylic acid
CID 139598441
1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 43361281
(2R,3S)-4-cyclopropyl-N-(3-methoxypropyl)-5-oxo-3-phenylmorpholine-2-carboxamide
CID 163337634
[2-(3-chloro-2-fluorophenyl)-1-cyclopropylpiperidin-3-yl]methanamine
CID 114488890
[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone
CID 99823408
[2-(3-chloro-2-fluorophenyl)oxolan-3-yl]methanol
CID 114489409

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid (CID 114488877) is 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid is O=C(O)C1OCC(=O)N(C2CC2)C1c1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid?
The InChIKey is VFWXOTXARKLMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO4/c15-9-3-1-2-8(11(9)16)12-13(14(19)20)21-6-10(18)17(12)7-4-5-7/h1-3,7,12-13H,4-6H2,(H,19,20).
What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid?
3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid has a molecular weight of 313.71 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-4-cyclopropyl-5-oxomorpholine-2-carboxylic acid is sourced from PubChem (CID 114488877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).