methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate

C16H23NO4 — CID 82348331

IUPACmethyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCC(C)NC(CC(=O)OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H23NO4/c1-5-11(2)17-14(10-15(18)21-4)16(19)12-6-8-13(20-3)9-7-12/h6-9,11,14,17H,5,10H2,1-4H3
InChIKeyBJVWUXTXVJUZKA-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.20
Rot. Bonds8

About methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate

methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 82348331) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID82348331
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCC(C)NC(CC(=O)OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H23NO4/c1-5-11(2)17-14(10-15(18)21-4)16(19)12-6-8-13(20-3)9-7-12/h6-9,11,14,17H,5,10H2,1-4H3
InChIKeyBJVWUXTXVJUZKA-UHFFFAOYSA-N
XLogP2.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
CID 82348976
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
3-(butan-2-ylamino)-4-(4-ethylphenyl)-4-oxobutanoic acid
CID 82322343
methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
CID 18369422
methyl 5,5-bis(4-methoxyphenyl)-3-methylpent-4-enoate
CID 139615374
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
CID 101399645
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate (CID 82348331) is methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate is CCC(C)NC(CC(=O)OC)C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is BJVWUXTXVJUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-11(2)17-14(10-15(18)21-4)16(19)12-6-8-13(20-3)9-7-12/h6-9,11,14,17H,5,10H2,1-4H3.
What are the key properties of methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate?
methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butan-2-ylamino)-4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 82348331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).