methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate

C14H18FNO3 — CID 115174546

IUPACmethyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-14(2,10-4-6-11(15)7-5-10)9-16-12(17)8-13(18)19-3/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyHABSSJBVZXLCTQ-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.78
Rot. Bonds5

About methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate

methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate (PubChem CID 115174546) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
PubChem CID115174546
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-14(2,10-4-6-11(15)7-5-10)9-16-12(17)8-13(18)19-3/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyHABSSJBVZXLCTQ-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142658
4-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-methoxybutanamide
CID 120591741
N-[2-(4-fluorophenyl)-2-methylpropyl]-4-hydroxybutanamide
CID 115163181
4-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]butanamide;hydrochloride
CID 119318753
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
2-(3-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 113090470
3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122000714
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174564
4-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673501
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(hydroxymethyl)butanamide
CID 115186785
N-[2-(4-fluorophenyl)-2-methylpropyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182483
1-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213675

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate (CID 115174546) is methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate is COC(=O)CC(=O)NCC(C)(C)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
The InChIKey is HABSSJBVZXLCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,10-4-6-11(15)7-5-10)9-16-12(17)8-13(18)19-3/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate?
methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate has a molecular weight of 267.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate is sourced from PubChem (CID 115174546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).