methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate

C13H21NO2 — CID 144745524

IUPACmethyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate
SMILESCOC(=O)/C1=C/CCN[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-6-4-8-14-12-7-3-2-5-10(12)9-11/h6,10,12,14H,2-5,7-9H2,1H3/b11-6+/t10-,12-/m0/s1
InChIKeyXVEZQUIKZNDWER-IPDIZNINSA-N
MW223.32 g/mol
LogP2.03
Rot. Bonds1

About methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate

methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate (PubChem CID 144745524) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate
PubChem CID144745524
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate
SMILESCOC(=O)/C1=C/CCN[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-6-4-8-14-12-7-3-2-5-10(12)9-11/h6,10,12,14H,2-5,7-9H2,1H3/b11-6+/t10-,12-/m0/s1
InChIKeyXVEZQUIKZNDWER-IPDIZNINSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate?
The IUPAC name of methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate (CID 144745524) is methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate.
What is the SMILES notation for methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate?
The canonical SMILES for methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate is COC(=O)/C1=C/CCN[C@H]2CCCC[C@H]2C1.
What is the InChIKey of methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate?
The InChIKey is XVEZQUIKZNDWER-IPDIZNINSA-N. The full InChI is InChI=1S/C13H21NO2/c1-16-13(15)11-6-4-8-14-12-7-3-2-5-10(12)9-11/h6,10,12,14H,2-5,7-9H2,1H3/b11-6+/t10-,12-/m0/s1.
What are the key properties of methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate?
methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate is sourced from PubChem (CID 144745524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).