[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate

C15H22N2O4 — CID 104784164

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NC(C)(C)C)ccc1N
InChIInChI=1S/C15H22N2O4/c1-9(13(18)17-15(2,3)4)21-14(19)10-6-7-11(16)12(8-10)20-5/h6-9H,16H2,1-5H3,(H,17,18)
InChIKeyFKRWXPCPQNMHPR-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.74
Rot. Bonds4

About [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate (PubChem CID 104784164) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
PubChem CID104784164
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NC(C)(C)C)ccc1N
InChIInChI=1S/C15H22N2O4/c1-9(13(18)17-15(2,3)4)21-14(19)10-6-7-11(16)12(8-10)20-5/h6-9H,16H2,1-5H3,(H,17,18)
InChIKeyFKRWXPCPQNMHPR-UHFFFAOYSA-N
XLogP1.74
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
methyl 4-amino-3-methoxybenzoate
CID 602411
2-(2-amino-5-methoxyphenoxy)-N-tert-butylpropanamide
CID 102702269
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062392
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 60720823

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate (CID 104784164) is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)NC(C)(C)C)ccc1N.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate?
The InChIKey is FKRWXPCPQNMHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(13(18)17-15(2,3)4)21-14(19)10-6-7-11(16)12(8-10)20-5/h6-9H,16H2,1-5H3,(H,17,18).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104784164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).