3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid

C18H21F2NO4 — CID 124702926

IUPAC3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F)C1CCOCC1
InChIInChI=1S/C18H21F2NO4/c19-11-1-2-13(16(20)9-11)14-10-15(14)18(24)21(6-3-17(22)23)12-4-7-25-8-5-12/h1-2,9,12,14-15H,3-8,10H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyPEMYCTQANMGCPC-CABCVRRESA-N
MW353.37 g/mol
LogP2.55
Rot. Bonds6

About 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid

3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 124702926) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID124702926
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F)C1CCOCC1
InChIInChI=1S/C18H21F2NO4/c19-11-1-2-13(16(20)9-11)14-10-15(14)18(24)21(6-3-17(22)23)12-4-7-25-8-5-12/h1-2,9,12,14-15H,3-8,10H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyPEMYCTQANMGCPC-CABCVRRESA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid (CID 124702926) is 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F)C1CCOCC1.
What is the InChIKey of 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is PEMYCTQANMGCPC-CABCVRRESA-N. The full InChI is InChI=1S/C18H21F2NO4/c19-11-1-2-13(16(20)9-11)14-10-15(14)18(24)21(6-3-17(22)23)12-4-7-25-8-5-12/h1-2,9,12,14-15H,3-8,10H2,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 353.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 124702926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).