methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate

C16H23NO6 — CID 3316729

IUPACmethyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-8-5-9-22-11-6-7-12(13(18)10-11)14(19)21-4/h6-7,10,18H,5,8-9H2,1-4H3,(H,17,20)
InChIKeyDGRUQTFSCJLSSY-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate

methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate (PubChem CID 3316729) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
PubChem CID3316729
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namemethyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-8-5-9-22-11-6-7-12(13(18)10-11)14(19)21-4/h6-7,10,18H,5,8-9H2,1-4H3,(H,17,20)
InChIKeyDGRUQTFSCJLSSY-UHFFFAOYSA-N
XLogP2.47
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.47
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

methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate (CID 3316729) is methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate is COC(=O)c1ccc(OCCCNC(=O)OC(C)(C)C)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The InChIKey is DGRUQTFSCJLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-8-5-9-22-11-6-7-12(13(18)10-11)14(19)21-4/h6-7,10,18H,5,8-9H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate is sourced from PubChem (CID 3316729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).