methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate

C18H27NO2 — CID 82351544

IUPACmethyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate
SMILESCOC(=O)CC(Cc1c(C)c(C)cc(C)c1C)NC1CC1
InChIInChI=1S/C18H27NO2/c1-11-8-12(2)14(4)17(13(11)3)9-16(10-18(20)21-5)19-15-6-7-15/h8,15-16,19H,6-7,9-10H2,1-5H3
InChIKeyYIIODPBWXWBZNU-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate

methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate (PubChem CID 82351544) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate
PubChem CID82351544
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate
SMILESCOC(=O)CC(Cc1c(C)c(C)cc(C)c1C)NC1CC1
InChIInChI=1S/C18H27NO2/c1-11-8-12(2)14(4)17(13(11)3)9-16(10-18(20)21-5)19-15-6-7-15/h8,15-16,19H,6-7,9-10H2,1-5H3
InChIKeyYIIODPBWXWBZNU-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(cyclopropylamino)-4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82351661
methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
CID 82351636
methyl 4-amino-3-(cyclopropylamino)butanoate
CID 105435205
methyl 3-(cycloheptylamino)-4-phenylbutanoate
CID 82351188
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
ethyl 3-(cyclopropylamino)-4-(4-propan-2-ylphenyl)butanoate
CID 82351745
methyl 4-(4-methoxy-2,6-dimethylphenyl)-3-(methylamino)butanoate
CID 82351560
methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
CID 116931289
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
2-(cyclopropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-ol
CID 82296030
methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347728

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate?
The IUPAC name of methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate (CID 82351544) is methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate.
What is the SMILES notation for methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate?
The canonical SMILES for methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate is COC(=O)CC(Cc1c(C)c(C)cc(C)c1C)NC1CC1.
What is the InChIKey of methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate?
The InChIKey is YIIODPBWXWBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-11-8-12(2)14(4)17(13(11)3)9-16(10-18(20)21-5)19-15-6-7-15/h8,15-16,19H,6-7,9-10H2,1-5H3.
What are the key properties of methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate?
methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate has a molecular weight of 289.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate is sourced from PubChem (CID 82351544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).