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

C13H17NO — CID 24861877

IUPAC(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESC[C@]12CN(Cc3ccccc3)CC[C@H]1O2
InChIInChI=1S/C13H17NO/c1-13-10-14(8-7-12(13)15-13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyFXOXOJHIPWKTBO-OLZOCXBDSA-N
MW203.29 g/mol
LogP2.05
Rot. Bonds2

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

(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 24861877) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID24861877
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESC[C@]12CN(Cc3ccccc3)CC[C@H]1O2
InChIInChI=1S/C13H17NO/c1-13-10-14(8-7-12(13)15-13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyFXOXOJHIPWKTBO-OLZOCXBDSA-N
XLogP2.05
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.05
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

(1R,6S)-3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 639290
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
[(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
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
3-benzyl-3-azabicyclo[4.1.0]heptan-1-amine
CID 82658680
1-benzyl-N-[(1-methylcyclopropyl)methyl]piperidin-4-amine
CID 103724488
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
[(2S)-4-benzyl-2-methylmorpholin-2-yl]methanol
CID 169228655
7-benzyl-7-azaspiro[4.5]decan-10-amine
CID 82385401

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane (CID 24861877) is (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane is C[C@]12CN(Cc3ccccc3)CC[C@H]1O2.
What is the InChIKey of (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is FXOXOJHIPWKTBO-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17NO/c1-13-10-14(8-7-12(13)15-13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 203.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24861877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).