3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

C15H18FNO4 — CID 95540081

IUPAC3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)c1cccc(F)c1
InChIInChI=1S/C15H18FNO4/c16-12-4-1-3-11(9-12)15(20)17(7-6-14(18)19)10-13-5-2-8-21-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)/t13-/m1/s1
InChIKeyZKGZZJFKMIFJPG-CYBMUJFWSA-N
MW295.31 g/mol
LogP1.92
Rot. Bonds6

About 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 95540081) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID95540081
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)c1cccc(F)c1
InChIInChI=1S/C15H18FNO4/c16-12-4-1-3-11(9-12)15(20)17(7-6-14(18)19)10-13-5-2-8-21-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)/t13-/m1/s1
InChIKeyZKGZZJFKMIFJPG-CYBMUJFWSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[[(2R)-oxolan-2-yl]methyl-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 125152528
3-[(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209828
3-[(7-fluoro-2-methylquinoline-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209718
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
3-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722369
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
N-cyclopropyl-3-fluoro-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]benzamide
CID 1058846
N-cyclopropyl-3-fluoro-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]benzamide
CID 1058845

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 95540081) is 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@H]1CCCO1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is ZKGZZJFKMIFJPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18FNO4/c16-12-4-1-3-11(9-12)15(20)17(7-6-14(18)19)10-13-5-2-8-21-13/h1,3-4,9,13H,2,5-8,10H2,(H,18,19)/t13-/m1/s1.
What are the key properties of 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 295.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 95540081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).