methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate

C15H21NO5 — CID 174449308

IUPACmethyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C(=O)OC(C)(C)C)C(N)O)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)11(12(16)17)9-6-5-7-10(8-9)13(18)20-4/h5-8,11-12,17H,16H2,1-4H3
InChIKeyZJUQJMVSRPEFQO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.18
Rot. Bonds4

About methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate

methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate (PubChem CID 174449308) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
PubChem CID174449308
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C(=O)OC(C)(C)C)C(N)O)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)11(12(16)17)9-6-5-7-10(8-9)13(18)20-4/h5-8,11-12,17H,16H2,1-4H3
InChIKeyZJUQJMVSRPEFQO-UHFFFAOYSA-N
XLogP1.18
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate
CID 171250953
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate?
The IUPAC name of methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate (CID 174449308) is methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate?
The canonical SMILES for methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate is COC(=O)c1cccc(C(C(=O)OC(C)(C)C)C(N)O)c1.
What is the InChIKey of methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate?
The InChIKey is ZJUQJMVSRPEFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)11(12(16)17)9-6-5-7-10(8-9)13(18)20-4/h5-8,11-12,17H,16H2,1-4H3.
What are the key properties of methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate?
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate has a molecular weight of 295.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate is sourced from PubChem (CID 174449308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).