(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid

C15H15F2NO4 — CID 125133538

IUPAC(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C15H15F2NO4/c16-11-3-1-2-8(13(11)17)9-6-10(9)14(19)18-4-5-22-7-12(18)15(20)21/h1-3,9-10,12H,4-7H2,(H,20,21)/t9-,10-,12+/m1/s1
InChIKeyUBDWFNIHIGIPBU-FOGDFJRCSA-N
MW311.28 g/mol
LogP1.38
Rot. Bonds3

About (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid

(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid (PubChem CID 125133538) has the molecular formula C15H15F2NO4 and a molecular weight of 311.28 g/mol. Its IUPAC name is (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
PubChem CID125133538
Molecular FormulaC15H15F2NO4
Molecular Weight311.28 g/mol
Exact Mass311.10
IUPAC Name(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C15H15F2NO4/c16-11-3-1-2-8(13(11)17)9-6-10(9)14(19)18-4-5-22-7-12(18)15(20)21/h1-3,9-10,12H,4-7H2,(H,20,21)/t9-,10-,12+/m1/s1
InChIKeyUBDWFNIHIGIPBU-FOGDFJRCSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125133540
4-[2-(2,4-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119216768
4-[2-(2-methylphenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119216599
(3S)-4-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125133187
(3S)-4-[(1S,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125153592
2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195899
(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125154079
4-[2-(3,5-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119217087
(3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125151698
(2R)-1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370659
4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylic acid
CID 107013662
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119354031

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid (CID 125133538) is (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F.
What is the InChIKey of (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The InChIKey is UBDWFNIHIGIPBU-FOGDFJRCSA-N. The full InChI is InChI=1S/C15H15F2NO4/c16-11-3-1-2-8(13(11)17)9-6-10(9)14(19)18-4-5-22-7-12(18)15(20)21/h1-3,9-10,12H,4-7H2,(H,20,21)/t9-,10-,12+/m1/s1.
What are the key properties of (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid has a molecular weight of 311.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125133538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).