methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

C15H21NO6 — CID 11324372

IUPACmethyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCOC(=O)c1cc(O)cc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-5-6-21-12-8-10(13(18)20-4)7-11(17)9-12/h7-9,17H,5-6H2,1-4H3,(H,16,19)
InChIKeyGSEJDNFYKDGWNK-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (PubChem CID 11324372) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
PubChem CID11324372
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namemethyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
SMILESCOC(=O)c1cc(O)cc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-5-6-21-12-8-10(13(18)20-4)7-11(17)9-12/h7-9,17H,5-6H2,1-4H3,(H,16,19)
InChIKeyGSEJDNFYKDGWNK-UHFFFAOYSA-N
XLogP2.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 101095133
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The IUPAC name of methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (CID 11324372) is methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The canonical SMILES for methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is COC(=O)c1cc(O)cc(OCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
The InChIKey is GSEJDNFYKDGWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-5-6-21-12-8-10(13(18)20-4)7-11(17)9-12/h7-9,17H,5-6H2,1-4H3,(H,16,19).
What are the key properties of methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate has a molecular weight of 311.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is sourced from PubChem (CID 11324372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).