ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate

C14H18FNO3 — CID 112702353

IUPACethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(F)cc1C
InChIInChI=1S/C14H18FNO3/c1-3-19-13(17)5-4-8-16-14(18)12-7-6-11(15)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyIZQAEKGNDFSUGT-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate

ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate (PubChem CID 112702353) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
PubChem CID112702353
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nameethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(F)cc1C
InChIInChI=1S/C14H18FNO3/c1-3-19-13(17)5-4-8-16-14(18)12-7-6-11(15)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyIZQAEKGNDFSUGT-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
CID 112702489
4-fluoro-N-(4-hydroxybutyl)-2-methylbenzamide
CID 106841516
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
N-[3-(dimethylamino)-3-oxopropyl]-4-fluoro-2-methylbenzamide
CID 112702497
ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
CID 65100634
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
ethyl 4-[(5-fluoropyridine-3-carbonyl)amino]butanoate
CID 115694518
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
CID 114171292
4-fluoro-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920099
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate (CID 112702353) is ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1ccc(F)cc1C.
What is the InChIKey of ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate?
The InChIKey is IZQAEKGNDFSUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-19-13(17)5-4-8-16-14(18)12-7-6-11(15)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate?
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate has a molecular weight of 267.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 112702353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).