methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate

C16H19ClFNO4 — CID 122136775

IUPACmethyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNC(=O)Cc2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C16H19ClFNO4/c1-22-15(21)16(4-6-23-7-5-16)10-19-14(20)8-11-2-3-12(18)9-13(11)17/h2-3,9H,4-8,10H2,1H3,(H,19,20)
InChIKeyHIZCZHZRVJMZDI-UHFFFAOYSA-N
MW343.78 g/mol
LogP2.11
Rot. Bonds5

About methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate

methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate (PubChem CID 122136775) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate
PubChem CID122136775
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Namemethyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CNC(=O)Cc2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C16H19ClFNO4/c1-22-15(21)16(4-6-23-7-5-16)10-19-14(20)8-11-2-3-12(18)9-13(11)17/h2-3,9H,4-8,10H2,1H3,(H,19,20)
InChIKeyHIZCZHZRVJMZDI-UHFFFAOYSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713
4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542903
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
methyl 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79714467
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
2-(4-fluorophenoxy)-N-[(4-methyloxan-4-yl)methyl]acetamide
CID 91914822
4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 120926389
4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine
CID 63220505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate (CID 122136775) is methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate is COC(=O)C1(CNC(=O)Cc2ccc(F)cc2Cl)CCOCC1.
What is the InChIKey of methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate?
The InChIKey is HIZCZHZRVJMZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-22-15(21)16(4-6-23-7-5-16)10-19-14(20)8-11-2-3-12(18)9-13(11)17/h2-3,9H,4-8,10H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate?
methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate has a molecular weight of 343.78 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate is sourced from PubChem (CID 122136775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).