4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid

C14H15ClFNO4 — CID 106703986

IUPAC4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFNO4/c15-10-2-1-9(7-11(10)16)12(18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7H,3-6,8H2,(H,17,18)(H,19,20)
InChIKeyZRLSVPNKHFLVBL-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.09
Rot. Bonds4

About 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 106703986) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID106703986
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Name4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFNO4/c15-10-2-1-9(7-11(10)16)12(18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7H,3-6,8H2,(H,17,18)(H,19,20)
InChIKeyZRLSVPNKHFLVBL-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-chloro-3-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107998056
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542937
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445882
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
1-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 106703986) is 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ZRLSVPNKHFLVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c15-10-2-1-9(7-11(10)16)12(18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7H,3-6,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 315.73 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 106703986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).