ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate

C13H17NO3 — CID 72734254

IUPACethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate
SMILESCCOC(=O)C1COCc2ccccc2CN1
InChIInChI=1S/C13H17NO3/c1-2-17-13(15)12-9-16-8-11-6-4-3-5-10(11)7-14-12/h3-6,12,14H,2,7-9H2,1H3
InChIKeyJZPBBZGANUHMDS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.24
Rot. Bonds2

About ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate

ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate (PubChem CID 72734254) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate
PubChem CID72734254
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate
SMILESCCOC(=O)C1COCc2ccccc2CN1
InChIInChI=1S/C13H17NO3/c1-2-17-13(15)12-9-16-8-11-6-4-3-5-10(11)7-14-12/h3-6,12,14H,2,7-9H2,1H3
InChIKeyJZPBBZGANUHMDS-UHFFFAOYSA-N
XLogP1.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate?
The IUPAC name of ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate (CID 72734254) is ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate.
What is the SMILES notation for ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate?
The canonical SMILES for ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate is CCOC(=O)C1COCc2ccccc2CN1.
What is the InChIKey of ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate?
The InChIKey is JZPBBZGANUHMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(15)12-9-16-8-11-6-4-3-5-10(11)7-14-12/h3-6,12,14H,2,7-9H2,1H3.
What are the key properties of ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate?
ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine-4-carboxylate is sourced from PubChem (CID 72734254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).