benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H21NO4 — CID 134850849

IUPACbenzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@@H]3O[C@@H]3CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-23-16-9-7-14(8-10-16)11-17-19-18(25-19)12-21(17)20(22)24-13-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-,18-,19+/m1/s1
InChIKeyZDYRTBNTCOIZOK-QRVBRYPASA-N
MW339.39 g/mol
LogP3.03
Rot. Bonds5

About benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134850849) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134850849
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@@H]3O[C@@H]3CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-23-16-9-7-14(8-10-16)11-17-19-18(25-19)12-21(17)20(22)24-13-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-,18-,19+/m1/s1
InChIKeyZDYRTBNTCOIZOK-QRVBRYPASA-N
XLogP3.03
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134850849) is benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is COc1ccc(C[C@@H]2[C@@H]3O[C@@H]3CN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is ZDYRTBNTCOIZOK-QRVBRYPASA-N. The full InChI is InChI=1S/C20H21NO4/c1-23-16-9-7-14(8-10-16)11-17-19-18(25-19)12-21(17)20(22)24-13-15-5-3-2-4-6-15/h2-10,17-19H,11-13H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,5R)-2-[(4-methoxyphenyl)methyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134850849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).