4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid

C14H17ClFNO3 — CID 81157408

IUPAC4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1ccc(F)c(Cl)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H17ClFNO3/c1-2-17(13-8-20-7-10(13)14(18)19)6-9-3-4-12(16)11(15)5-9/h3-5,10,13H,2,6-8H2,1H3,(H,18,19)
InChIKeyFBABYSNOFVKWET-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.40
Rot. Bonds5

About 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid

4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 81157408) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID81157408
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1ccc(F)c(Cl)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H17ClFNO3/c1-2-17(13-8-20-7-10(13)14(18)19)6-9-3-4-12(16)11(15)5-9/h3-5,10,13H,2,6-8H2,1H3,(H,18,19)
InChIKeyFBABYSNOFVKWET-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245722
4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
CID 66245915
4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872449
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 102845149
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
4-[(2,4-dichlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245241
4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid
CID 66247505
4-[ethyl-[(2-methylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66246701
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240770
4-[ethyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558024

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid (CID 81157408) is 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid is CCN(Cc1ccc(F)c(Cl)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is FBABYSNOFVKWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-2-17(13-8-20-7-10(13)14(18)19)6-9-3-4-12(16)11(15)5-9/h3-5,10,13H,2,6-8H2,1H3,(H,18,19).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid?
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 301.75 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 81157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).