oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate

C16H21NO3 — CID 62383095

IUPACoxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
SMILESO=C(OCC1CCOCC1)c1cccc2c1CCCN2
InChIInChI=1S/C16H21NO3/c18-16(20-11-12-6-9-19-10-7-12)14-3-1-5-15-13(14)4-2-8-17-15/h1,3,5,12,17H,2,4,6-11H2
InChIKeyCUWOPRJCJFHSHV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds3

About oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate

oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate (PubChem CID 62383095) 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-tetrahydroquinoline-5-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
PubChem CID62383095
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameoxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
SMILESO=C(OCC1CCOCC1)c1cccc2c1CCCN2
InChIInChI=1S/C16H21NO3/c18-16(20-11-12-6-9-19-10-7-12)14-3-1-5-15-13(14)4-2-8-17-15/h1,3,5,12,17H,2,4,6-11H2
InChIKeyCUWOPRJCJFHSHV-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate?
The IUPAC name of oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate (CID 62383095) is oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate is O=C(OCC1CCOCC1)c1cccc2c1CCCN2.
What is the InChIKey of oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate?
The InChIKey is CUWOPRJCJFHSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(20-11-12-6-9-19-10-7-12)14-3-1-5-15-13(14)4-2-8-17-15/h1,3,5,12,17H,2,4,6-11H2.
What are the key properties of oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate?
oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.63, 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-tetrahydroquinoline-5-carboxylate is sourced from PubChem (CID 62383095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).