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

C13H17NO5 — CID 69368154

IUPACmethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cccc(O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-8(11(16)18-4)6-5-7-9(10)15/h5-7,15H,1-4H3,(H,14,17)
InChIKeyKQNQMCHALXBQKV-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.53
Rot. Bonds2

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

methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 69368154) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID69368154
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cccc(O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-8(11(16)18-4)6-5-7-9(10)15/h5-7,15H,1-4H3,(H,14,17)
InChIKeyKQNQMCHALXBQKV-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate
CID 117494091
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 134225119
methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
CID 162346378
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
CID 71111006
CID 71111006
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid
CID 91202780
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 69368154) is methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COC(=O)c1cccc(O)c1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is KQNQMCHALXBQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-8(11(16)18-4)6-5-7-9(10)15/h5-7,15H,1-4H3,(H,14,17).
What are the key properties of methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 267.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 69368154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).