2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid

C13H12ClF2NO4 — CID 124572832

IUPAC2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO4/c14-9-5-11(16)10(15)4-8(9)13(20)17-1-2-21-6-7(17)3-12(18)19/h4-5,7H,1-3,6H2,(H,18,19)/t7-/m0/s1
InChIKeyFUOOSLUXISUDRT-ZETCQYMHSA-N
MW319.69 g/mol
LogP1.93
Rot. Bonds3

About 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid

2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid (PubChem CID 124572832) has the molecular formula C13H12ClF2NO4 and a molecular weight of 319.69 g/mol. Its IUPAC name is 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid
PubChem CID124572832
Molecular FormulaC13H12ClF2NO4
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC Name2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO4/c14-9-5-11(16)10(15)4-8(9)13(20)17-1-2-21-6-7(17)3-12(18)19/h4-5,7H,1-3,6H2,(H,18,19)/t7-/m0/s1
InChIKeyFUOOSLUXISUDRT-ZETCQYMHSA-N
XLogP1.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid (CID 124572832) is 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid is O=C(O)C[C@H]1COCCN1C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid?
The InChIKey is FUOOSLUXISUDRT-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12ClF2NO4/c14-9-5-11(16)10(15)4-8(9)13(20)17-1-2-21-6-7(17)3-12(18)19/h4-5,7H,1-3,6H2,(H,18,19)/t7-/m0/s1.
What are the key properties of 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid?
2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid has a molecular weight of 319.69 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 124572832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).