methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate

C17H23NO3 — CID 82349658

IUPACmethyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
SMILESCOC(=O)CCC(NC1CC1)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H23NO3/c1-11-4-5-12(2)14(10-11)17(20)15(18-13-6-7-13)8-9-16(19)21-3/h4-5,10,13,15,18H,6-9H2,1-3H3
InChIKeyBIEYTQMVKCMBSD-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds7

About methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate

methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate (PubChem CID 82349658) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
PubChem CID82349658
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
SMILESCOC(=O)CCC(NC1CC1)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H23NO3/c1-11-4-5-12(2)14(10-11)17(20)15(18-13-6-7-13)8-9-16(19)21-3/h4-5,10,13,15,18H,6-9H2,1-3H3
InChIKeyBIEYTQMVKCMBSD-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218544
4-(cyclopropylamino)-5-(4-methoxy-3-methylphenyl)-5-oxopentanoic acid
CID 82348296
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193
methyl 5-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82349209
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate?
The IUPAC name of methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate (CID 82349658) is methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate?
The canonical SMILES for methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate is COC(=O)CCC(NC1CC1)C(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate?
The InChIKey is BIEYTQMVKCMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-4-5-12(2)14(10-11)17(20)15(18-13-6-7-13)8-9-16(19)21-3/h4-5,10,13,15,18H,6-9H2,1-3H3.
What are the key properties of methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate?
methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate has a molecular weight of 289.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate is sourced from PubChem (CID 82349658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).