methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate

C16H24N2O3 — CID 62025985

IUPACmethyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(14(19)17-16(2,3)4)18(5)13-10-8-7-9-12(13)15(20)21-6/h7-11H,1-6H3,(H,17,19)
InChIKeyWAJXFZVFINEFJG-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate

methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate (PubChem CID 62025985) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
PubChem CID62025985
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(14(19)17-16(2,3)4)18(5)13-10-8-7-9-12(13)15(20)21-6/h7-11H,1-6H3,(H,17,19)
InChIKeyWAJXFZVFINEFJG-UHFFFAOYSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025983
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 115905036
methyl 2-[propan-2-yl(trifluoromethyl)amino]benzoate
CID 71648199
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate
CID 135068679
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
methyl 2-[methoxycarbonyl(propan-2-yl)amino]benzoate
CID 69003350
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
methyl 2-[1-cyanopropyl(methyl)amino]benzoate
CID 62027309
3-(2-methoxycarbonyl-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79619521
(2S)-2-[1,3-benzoxazol-2-yl(methyl)amino]-N-tert-butylpropanamide
CID 99787469
2-[(3-amino-4-pyridinyl)-methylamino]-N-tert-butylpropanamide
CID 61360002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate (CID 62025985) is methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(C)C(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate?
The InChIKey is WAJXFZVFINEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(14(19)17-16(2,3)4)18(5)13-10-8-7-9-12(13)15(20)21-6/h7-11H,1-6H3,(H,17,19).
What are the key properties of methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate?
methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate is sourced from PubChem (CID 62025985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).