methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate

C18H27NO6 — CID 123762897

IUPACmethyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate
SMILESCOC(=O)C1(NC(O)OC(C)(C)C)COCC1OCc1ccccc1
InChIInChI=1S/C18H27NO6/c1-17(2,3)25-16(21)19-18(15(20)22-4)12-23-11-14(18)24-10-13-8-6-5-7-9-13/h5-9,14,16,19,21H,10-12H2,1-4H3
InChIKeyMEUUCAMPEWJMCQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.19
Rot. Bonds7

About methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate

methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate (PubChem CID 123762897) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate
PubChem CID123762897
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Namemethyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate
SMILESCOC(=O)C1(NC(O)OC(C)(C)C)COCC1OCc1ccccc1
InChIInChI=1S/C18H27NO6/c1-17(2,3)25-16(21)19-18(15(20)22-4)12-23-11-14(18)24-10-13-8-6-5-7-9-13/h5-9,14,16,19,21H,10-12H2,1-4H3
InChIKeyMEUUCAMPEWJMCQ-UHFFFAOYSA-N
XLogP1.19
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate?
The IUPAC name of methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate (CID 123762897) is methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate.
What is the SMILES notation for methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate?
The canonical SMILES for methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate is COC(=O)C1(NC(O)OC(C)(C)C)COCC1OCc1ccccc1.
What is the InChIKey of methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate?
The InChIKey is MEUUCAMPEWJMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-17(2,3)25-16(21)19-18(15(20)22-4)12-23-11-14(18)24-10-13-8-6-5-7-9-13/h5-9,14,16,19,21H,10-12H2,1-4H3.
What are the key properties of methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate?
methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-4-phenylmethoxyoxolane-3-carboxylate is sourced from PubChem (CID 123762897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).