tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate

C12H23NO3 — CID 106707015

IUPACtert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate
SMILESCCCN(C)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9-13(5)10(14)7-8-11(15)16-12(2,3)4/h6-9H2,1-5H3
InChIKeyMUXQOAHARWOMRT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.98
Rot. Bonds5

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

tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate (PubChem CID 106707015) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate
PubChem CID106707015
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate
SMILESCCCN(C)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9-13(5)10(14)7-8-11(15)16-12(2,3)4/h6-9H2,1-5H3
InChIKeyMUXQOAHARWOMRT-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
CID 106707073
tert-butyl 4-(dimethylamino)-4-oxobutanoate
CID 106706987
tert-butyl 4-[methyl-[(2-methylcyclopropyl)methyl]amino]-4-oxobutanoate
CID 106707461
(2R)-5-[(2-methylpropan-2-yl)oxy]-2-[[methyl(propyl)carbamoyl]amino]-5-oxopentanoic acid
CID 106931728
tert-butyl 4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106812542
tert-butyl 4-[(2-amino-2-oxoethyl)-butylamino]-4-oxobutanoate
CID 106707268
tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate
CID 158207133
tert-butyl 4-[(4-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 106707116
tert-butyl 4-[butan-2-yl(2-methoxyethyl)amino]-4-oxobutanoate
CID 106707257
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
tert-butyl 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxobutanoate
CID 106707019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate (CID 106707015) is tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate is CCCN(C)C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate?
The InChIKey is MUXQOAHARWOMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-9-13(5)10(14)7-8-11(15)16-12(2,3)4/h6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate?
tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.98, 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(propyl)amino]-4-oxobutanoate is sourced from PubChem (CID 106707015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).