methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate

C16H21NO3 — CID 82349605

IUPACmethyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(NC1CC1)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H21NO3/c1-10-4-5-11(2)13(8-10)16(19)14(9-15(18)20-3)17-12-6-7-12/h4-5,8,12,14,17H,6-7,9H2,1-3H3
InChIKeyDIUXJACEDCBBFQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.17
Rot. Bonds6

About methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate

methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 82349605) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID82349605
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(NC1CC1)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H21NO3/c1-10-4-5-11(2)13(8-10)16(19)14(9-15(18)20-3)17-12-6-7-12/h4-5,8,12,14,17H,6-7,9H2,1-3H3
InChIKeyDIUXJACEDCBBFQ-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
CID 82349658
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
CID 82351636
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
CID 82349748
methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218544
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 82351544

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 82349605) is methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate is COC(=O)CC(NC1CC1)C(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is DIUXJACEDCBBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-4-5-11(2)13(8-10)16(19)14(9-15(18)20-3)17-12-6-7-12/h4-5,8,12,14,17H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate?
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 275.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82349605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).