oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C16H21NO3 — CID 62382907

IUPACoxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCC1CCOCC1)C1Cc2ccccc2CN1
InChIInChI=1S/C16H21NO3/c18-16(20-11-12-5-7-19-8-6-12)15-9-13-3-1-2-4-14(13)10-17-15/h1-4,12,15,17H,5-11H2
InChIKeyPOAPYJBPFOMVRW-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.67
Rot. Bonds3

About oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 62382907) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID62382907
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameoxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCC1CCOCC1)C1Cc2ccccc2CN1
InChIInChI=1S/C16H21NO3/c18-16(20-11-12-5-7-19-8-6-12)15-9-13-3-1-2-4-14(13)10-17-15/h1-4,12,15,17H,5-11H2
InChIKeyPOAPYJBPFOMVRW-UHFFFAOYSA-N
XLogP1.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895732
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106448104
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
oxan-4-ylmethyl pyrrolidine-2-carboxylate
CID 62383642
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 62382907) is oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is O=C(OCC1CCOCC1)C1Cc2ccccc2CN1.
What is the InChIKey of oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is POAPYJBPFOMVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(20-11-12-5-7-19-8-6-12)15-9-13-3-1-2-4-14(13)10-17-15/h1-4,12,15,17H,5-11H2.
What are the key properties of oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 62382907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).