methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate

C21H27NO3 — CID 90179776

IUPACmethyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
SMILESCOC(=O)c1ccc(CC(CNO)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO3/c1-21(2,3)19-11-9-16(10-12-19)18(14-22-24)13-15-5-7-17(8-6-15)20(23)25-4/h5-12,18,22,24H,13-14H2,1-4H3
InChIKeyCPROESSCSBCCSM-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.08
Rot. Bonds6

About methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate

methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate (PubChem CID 90179776) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
PubChem CID90179776
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
SMILESCOC(=O)c1ccc(CC(CNO)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO3/c1-21(2,3)19-11-9-16(10-12-19)18(14-22-24)13-15-5-7-17(8-6-15)20(23)25-4/h5-12,18,22,24H,13-14H2,1-4H3
InChIKeyCPROESSCSBCCSM-UHFFFAOYSA-N
XLogP4.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate
CID 10545197
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate?
The IUPAC name of methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate (CID 90179776) is methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate is COC(=O)c1ccc(CC(CNO)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate?
The InChIKey is CPROESSCSBCCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)19-11-9-16(10-12-19)18(14-22-24)13-15-5-7-17(8-6-15)20(23)25-4/h5-12,18,22,24H,13-14H2,1-4H3.
What are the key properties of methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate?
methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate has a molecular weight of 341.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate is sourced from PubChem (CID 90179776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).