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

C15H15Cl2NO4 — CID 125151698

IUPAC(3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c16-11-2-1-8(5-12(11)17)9-6-10(9)14(19)18-3-4-22-7-13(18)15(20)21/h1-2,5,9-10,13H,3-4,6-7H2,(H,20,21)/t9-,10+,13-/m0/s1
InChIKeyKRSBBPIJVFKQQY-CWSCBRNRSA-N
MW344.19 g/mol
LogP2.41
Rot. Bonds3

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

(3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid (PubChem CID 125151698) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
PubChem CID125151698
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name(3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c16-11-2-1-8(5-12(11)17)9-6-10(9)14(19)18-3-4-22-7-13(18)15(20)21/h1-2,5,9-10,13H,3-4,6-7H2,(H,20,21)/t9-,10+,13-/m0/s1
InChIKeyKRSBBPIJVFKQQY-CWSCBRNRSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-[(1S,2R)-2-(3-chlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125153592
4-[2-(3,5-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119217087
(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125154079
(3S)-4-[(1R,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125133187
4-[2-(2-methylphenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119216599
4-[2-(2,4-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119216768
(3S)-4-[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125133540
(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125133538
4-(4-chloropyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 114036870
1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251874
(3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951480
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid (CID 125151698) is (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The InChIKey is KRSBBPIJVFKQQY-CWSCBRNRSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c16-11-2-1-8(5-12(11)17)9-6-10(9)14(19)18-3-4-22-7-13(18)15(20)21/h1-2,5,9-10,13H,3-4,6-7H2,(H,20,21)/t9-,10+,13-/m0/s1.
What are the key properties of (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
(3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid has a molecular weight of 344.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125151698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).