1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H25NO4 — CID 135307100

IUPAC1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCC(O)OC(=O)N1CC2CC2(c2ccc(OC)cc2)C1
InChIInChI=1S/C18H25NO4/c1-3-4-5-16(20)23-17(21)19-11-14-10-18(14,12-19)13-6-8-15(22-2)9-7-13/h6-9,14,16,20H,3-5,10-12H2,1-2H3
InChIKeyZPFFLXCHKMAETN-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.91
Rot. Bonds6

About 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 135307100) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID135307100
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCC(O)OC(=O)N1CC2CC2(c2ccc(OC)cc2)C1
InChIInChI=1S/C18H25NO4/c1-3-4-5-16(20)23-17(21)19-11-14-10-18(14,12-19)13-6-8-15(22-2)9-7-13/h6-9,14,16,20H,3-5,10-12H2,1-2H3
InChIKeyZPFFLXCHKMAETN-UHFFFAOYSA-N
XLogP2.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 135307100) is 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCCCC(O)OC(=O)N1CC2CC2(c2ccc(OC)cc2)C1.
What is the InChIKey of 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZPFFLXCHKMAETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-4-5-16(20)23-17(21)19-11-14-10-18(14,12-19)13-6-8-15(22-2)9-7-13/h6-9,14,16,20H,3-5,10-12H2,1-2H3.
What are the key properties of 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 135307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).