3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid

C15H17F2NO4 — CID 124704329

IUPAC3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)[C@H]1CCOC1
InChIInChI=1S/C15H17F2NO4/c16-12-3-1-2-10(14(12)17)8-18(6-4-13(19)20)15(21)11-5-7-22-9-11/h1-3,11H,4-9H2,(H,19,20)/t11-/m0/s1
InChIKeyFTQHIPGHZMMSAE-NSHDSACASA-N
MW313.30 g/mol
LogP1.80
Rot. Bonds6

About 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid

3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid (PubChem CID 124704329) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid
PubChem CID124704329
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)[C@H]1CCOC1
InChIInChI=1S/C15H17F2NO4/c16-12-3-1-2-10(14(12)17)8-18(6-4-13(19)20)15(21)11-5-7-22-9-11/h1-3,11H,4-9H2,(H,19,20)/t11-/m0/s1
InChIKeyFTQHIPGHZMMSAE-NSHDSACASA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
CID 119212482
3-[(2,3-difluorophenyl)methyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]propanoic acid
CID 125151849
3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124704203
3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
CID 124689274
3-[(2,3-difluorophenyl)methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119212465
N-(2-amino-2-oxoethyl)-N-[(2-aminophenyl)methyl]oxolane-3-carboxamide
CID 61272179
3-[2-amino-N-(oxolane-3-carbonyl)anilino]propanoic acid
CID 63118458
3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119212472
N-[(2-fluorophenyl)methyl]oxolane-3-carboxamide
CID 47443507
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 75400944
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid (CID 124704329) is 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1F)C(=O)[C@H]1CCOC1.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid?
The InChIKey is FTQHIPGHZMMSAE-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F2NO4/c16-12-3-1-2-10(14(12)17)8-18(6-4-13(19)20)15(21)11-5-7-22-9-11/h1-3,11H,4-9H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid?
3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid has a molecular weight of 313.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124704329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).