(5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate

C22H25NO5 — CID 141285465

IUPAC(5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2N3CCCC23c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO5/c1-25-17-12-15(13-18(26-2)20(17)27-3)21(24)28-14-19-22(10-7-11-23(19)22)16-8-5-4-6-9-16/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3
InChIKeyURPPYINCTWNAOR-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.24
Rot. Bonds7

About (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate

(5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 141285465) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate
PubChem CID141285465
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2N3CCCC23c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO5/c1-25-17-12-15(13-18(26-2)20(17)27-3)21(24)28-14-19-22(10-7-11-23(19)22)16-8-5-4-6-9-16/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3
InChIKeyURPPYINCTWNAOR-UHFFFAOYSA-N
XLogP3.24
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate (CID 141285465) is (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC2N3CCCC23c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is URPPYINCTWNAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-25-17-12-15(13-18(26-2)20(17)27-3)21(24)28-14-19-22(10-7-11-23(19)22)16-8-5-4-6-9-16/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3.
What are the key properties of (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate?
(5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 383.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 141285465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).