2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid

C15H15Cl2NO4 — CID 136583482

IUPAC2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1[C@H]2COC[C@@H]12)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c1-15(14(20)21,7-2-3-10(16)11(17)4-7)18-13(19)12-8-5-22-6-9(8)12/h2-4,8-9,12H,5-6H2,1H3,(H,18,19)(H,20,21)/t8-,9+,12?,15?
InChIKeyQYGWWSGBPMNUBM-DURDBZDSSA-N
MW344.19 g/mol
LogP2.30
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid

2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid (PubChem CID 136583482) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid
PubChem CID136583482
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1[C@H]2COC[C@@H]12)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c1-15(14(20)21,7-2-3-10(16)11(17)4-7)18-13(19)12-8-5-22-6-9(8)12/h2-4,8-9,12H,5-6H2,1H3,(H,18,19)(H,20,21)/t8-,9+,12?,15?
InChIKeyQYGWWSGBPMNUBM-DURDBZDSSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid (CID 136583482) is 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid is CC(NC(=O)C1[C@H]2COC[C@@H]12)(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid?
The InChIKey is QYGWWSGBPMNUBM-DURDBZDSSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c1-15(14(20)21,7-2-3-10(16)11(17)4-7)18-13(19)12-8-5-22-6-9(8)12/h2-4,8-9,12H,5-6H2,1H3,(H,18,19)(H,20,21)/t8-,9+,12?,15?.
What are the key properties of 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid?
2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid has a molecular weight of 344.19 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 136583482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).