methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate

C14H18FNO3 — CID 115142662

IUPACmethyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)c1ccc(F)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-9-7-10(5-6-11(9)15)14(2,3)8-16-12(17)13(18)19-4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyVQUSZWGQKZXSCR-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.70
Rot. Bonds3

About methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate

methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate (PubChem CID 115142662) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate
PubChem CID115142662
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)c1ccc(F)c(C)c1
InChIInChI=1S/C14H18FNO3/c1-9-7-10(5-6-11(9)15)14(2,3)8-16-12(17)13(18)19-4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyVQUSZWGQKZXSCR-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142659
methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142658
[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]carbamic acid
CID 115171370
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]acetate
CID 115233215
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176125
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
N-[2-(4-fluoro-3-methoxyphenyl)-2-methylpropyl]butanamide
CID 155520229
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-hydroxypropanamide
CID 115141139
[2-(4-ethoxy-3-fluorophenyl)-2-methylpropyl]carbamic acid
CID 115171411
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,4-difluorobenzamide
CID 110445671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate (CID 115142662) is methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate is COC(=O)C(=O)NCC(C)(C)c1ccc(F)c(C)c1.
What is the InChIKey of methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate?
The InChIKey is VQUSZWGQKZXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-7-10(5-6-11(9)15)14(2,3)8-16-12(17)13(18)19-4/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate?
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate has a molecular weight of 267.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate is sourced from PubChem (CID 115142662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).