methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate

C16H23NO3 — CID 82348948

IUPACmethyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate
SMILESCNC(CCC(=O)OC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H23NO3/c1-10-8-11(2)15(12(3)9-10)16(19)13(17-4)6-7-14(18)20-5/h8-9,13,17H,6-7H2,1-5H3
InChIKeyKXLYQFLBIATPBU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate

methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate (PubChem CID 82348948) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate
PubChem CID82348948
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate
SMILESCNC(CCC(=O)OC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H23NO3/c1-10-8-11(2)15(12(3)9-10)16(19)13(17-4)6-7-14(18)20-5/h8-9,13,17H,6-7H2,1-5H3
InChIKeyKXLYQFLBIATPBU-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 82348920
methyl 5-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82349209
methyl 5-(2-methoxy-4,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82350028
methyl 5-(2,5-difluorophenyl)-4-(methylamino)-5-oxopentanoate
CID 82349449
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
methyl 4-(methylamino)-5-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 82347867
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
methyl 5-(4-ethoxyphenyl)-4-(methylamino)-5-oxopentanoate
CID 82348457
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 116940201
methyl 4-(methylamino)-5-oxo-5-(2-oxo-1,3-dihydroindol-5-yl)pentanoate
CID 82349947

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
The IUPAC name of methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate (CID 82348948) is methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate.
What is the SMILES notation for methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
The canonical SMILES for methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate is CNC(CCC(=O)OC)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
The InChIKey is KXLYQFLBIATPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-8-11(2)15(12(3)9-10)16(19)13(17-4)6-7-14(18)20-5/h8-9,13,17H,6-7H2,1-5H3.
What are the key properties of methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate has a molecular weight of 277.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-5-oxo-5-(2,4,6-trimethylphenyl)pentanoate is sourced from PubChem (CID 82348948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).