4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid

C14H15FN2O3 — CID 107882937

IUPAC4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(F)c(C#N)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-17(13-8-20-7-11(13)14(18)19)6-9-2-3-12(15)10(4-9)5-16/h2-4,11,13H,6-8H2,1H3,(H,18,19)
InChIKeyCTQFRSXDKLYDHM-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.23
Rot. Bonds4

About 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 107882937) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID107882937
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccc(F)c(C#N)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-17(13-8-20-7-11(13)14(18)19)6-9-2-3-12(15)10(4-9)5-16/h2-4,11,13H,6-8H2,1H3,(H,18,19)
InChIKeyCTQFRSXDKLYDHM-UHFFFAOYSA-N
XLogP1.23
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
4-[(5-carbamoyl-2-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236839
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[(4-cyclopropylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79977911
4-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245722
4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid
CID 66266684
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
4-[(5-cyano-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 66238193
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 107882937) is 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1ccc(F)c(C#N)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is CTQFRSXDKLYDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-17(13-8-20-7-11(13)14(18)19)6-9-2-3-12(15)10(4-9)5-16/h2-4,11,13H,6-8H2,1H3,(H,18,19).
What are the key properties of 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107882937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).