tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate

C17H25NO3 — CID 106707109

IUPACtert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
SMILESCc1cccc(CN(C)C(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-13-7-6-8-14(11-13)12-18(5)15(19)9-10-16(20)21-17(2,3)4/h6-8,11H,9-10,12H2,1-5H3
InChIKeyYCHVKRSVRYCDGB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate

tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate (PubChem CID 106707109) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
PubChem CID106707109
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
SMILESCc1cccc(CN(C)C(=O)CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-13-7-6-8-14(11-13)12-18(5)15(19)9-10-16(20)21-17(2,3)4/h6-8,11H,9-10,12H2,1-5H3
InChIKeyYCHVKRSVRYCDGB-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 106707116
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate
CID 921084
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 61411542
tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate
CID 106707019
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 115428500
N-methyl-N-[(3-methylphenyl)methyl]-3-piperidin-4-ylpropanamide
CID 62210732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate (CID 106707109) is tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate is Cc1cccc(CN(C)C(=O)CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate?
The InChIKey is YCHVKRSVRYCDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-7-6-8-14(11-13)12-18(5)15(19)9-10-16(20)21-17(2,3)4/h6-8,11H,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate?
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate has a molecular weight of 291.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 106707109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).