tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate

C15H22N2O4 — CID 91214885

IUPACtert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OC(C)(C)C)ccc1N)C(=O)CO
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)10-5-6-12(16)11(7-10)8-17(4)13(19)9-18/h5-7,18H,8-9,16H2,1-4H3
InChIKeyKSEHNMFWSBILMH-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.17
Rot. Bonds4

About tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate

tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate (PubChem CID 91214885) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate
PubChem CID91214885
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OC(C)(C)C)ccc1N)C(=O)CO
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)10-5-6-12(16)11(7-10)8-17(4)13(19)9-18/h5-7,18H,8-9,16H2,1-4H3
InChIKeyKSEHNMFWSBILMH-UHFFFAOYSA-N
XLogP1.17
TPSA92.86 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 ≤ 51.17
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

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
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CID 177122527
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
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tert-butyl 6-amino-5-hydroxynaphthalene-2-carboxylate
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tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate
CID 54206805
tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]benzoate
CID 59331582
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate
CID 86588819
CID 173425218
CID 173425218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate?
The IUPAC name of tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate (CID 91214885) is tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate is CN(Cc1cc(C(=O)OC(C)(C)C)ccc1N)C(=O)CO.
What is the InChIKey of tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate?
The InChIKey is KSEHNMFWSBILMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)10-5-6-12(16)11(7-10)8-17(4)13(19)9-18/h5-7,18H,8-9,16H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate?
tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate has a molecular weight of 294.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-[[(2-hydroxyacetyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 91214885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).