methyl 2-anilino-4,4-dimethylpentanoate

C14H21NO2 — CID 55156393

IUPACmethyl 2-anilino-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)Nc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,3)10-12(13(16)17-4)15-11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3
InChIKeyPPOABTRLJOLIPI-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-anilino-4,4-dimethylpentanoate

methyl 2-anilino-4,4-dimethylpentanoate (PubChem CID 55156393) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-anilino-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-anilino-4,4-dimethylpentanoate
PubChem CID55156393
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-anilino-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)Nc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,3)10-12(13(16)17-4)15-11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3
InChIKeyPPOABTRLJOLIPI-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-4,4-dimethylpentanamide
CID 62950049
methyl 2-anilinopentanoate
CID 60992581
methyl (2R)-2-anilinobutanoate
CID 51891380
2-(4-methoxyanilino)-4,4-dimethylpentanoic acid
CID 62950052
methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
CID 79049650
methyl 2-anilinooctanoate
CID 54889679
1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
CID 138453468
(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one
CID 101204595
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
methyl 2-anilinopropanoate
CID 3417283
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-anilino-4,4-dimethylpentanoate (CID 55156393) is methyl 2-anilino-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-anilino-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-anilino-4,4-dimethylpentanoate is COC(=O)C(CC(C)(C)C)Nc1ccccc1.
What is the InChIKey of methyl 2-anilino-4,4-dimethylpentanoate?
The InChIKey is PPOABTRLJOLIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)10-12(13(16)17-4)15-11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3.
What are the key properties of methyl 2-anilino-4,4-dimethylpentanoate?
methyl 2-anilino-4,4-dimethylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-4,4-dimethylpentanoate is sourced from PubChem (CID 55156393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).