methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate

C14H18FNO3 — CID 54943134

IUPACmethyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNO3/c1-10-6-7-11(9-12(10)15)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKVOLJGQRQJDXLH-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.16
Rot. Bonds5

About methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate

methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate (PubChem CID 54943134) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
PubChem CID54943134
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNO3/c1-10-6-7-11(9-12(10)15)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKVOLJGQRQJDXLH-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate
CID 61108493
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
CID 60724326
3-fluoro-N,4-dimethyl-N-(3,3,3-trifluoropropyl)benzamide
CID 86833486
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate
CID 55006062

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate (CID 54943134) is methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate?
The InChIKey is KVOLJGQRQJDXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10-6-7-11(9-12(10)15)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate?
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate has a molecular weight of 267.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate is sourced from PubChem (CID 54943134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).