(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane

C14H19NO — CID 639290

IUPAC(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCC[C@@]12CN(Cc3ccccc3)CC[C@@H]1O2
InChIInChI=1S/C14H19NO/c1-2-14-11-15(9-8-13(14)16-14)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-,14+/m0/s1
InChIKeyOKMULPGXZFCUMJ-UONOGXRCSA-N
MW217.31 g/mol
LogP2.44
Rot. Bonds3

About (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane

(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 639290) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID639290
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCC[C@@]12CN(Cc3ccccc3)CC[C@@H]1O2
InChIInChI=1S/C14H19NO/c1-2-14-11-15(9-8-13(14)16-14)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-,14+/m0/s1
InChIKeyOKMULPGXZFCUMJ-UONOGXRCSA-N
XLogP2.44
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 24861877
1-benzyl-3-chloro-3-ethylazetidine
CID 135395939
[(2R,3aS,7aR)-5-benzyl-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methanol
CID 125458660
(2R,3aS,7aS)-5-benzyl-3a-(bromomethyl)-2-methyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 125458785
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
7-benzyl-7-azaspiro[4.5]decan-10-amine
CID 82385401
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-ethylpyrrolidine
CID 12648208
3-benzyl-3-azabicyclo[4.1.0]heptan-1-amine
CID 82658680
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane (CID 639290) is (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane is CC[C@@]12CN(Cc3ccccc3)CC[C@@H]1O2.
What is the InChIKey of (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is OKMULPGXZFCUMJ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-14-11-15(9-8-13(14)16-14)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane?
(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 217.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 639290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).