ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate

C18H23NO5 — CID 10914584

IUPACethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@]1(CCC2OCCO2)CC[C@@]2(c3ccccc3)ON12
InChIInChI=1S/C18H23NO5/c1-2-21-16(20)17(9-8-15-22-12-13-23-15)10-11-18(19(17)24-18)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3/t17-,18-,19?/m0/s1
InChIKeyAFWVTQZWHYYGPD-ADUPEVMXSA-N
MW333.38 g/mol
LogP2.34
Rot. Bonds6

About ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate

ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 10914584) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID10914584
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@]1(CCC2OCCO2)CC[C@@]2(c3ccccc3)ON12
InChIInChI=1S/C18H23NO5/c1-2-21-16(20)17(9-8-15-22-12-13-23-15)10-11-18(19(17)24-18)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3/t17-,18-,19?/m0/s1
InChIKeyAFWVTQZWHYYGPD-ADUPEVMXSA-N
XLogP2.34
TPSA60.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.34
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 ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate (CID 10914584) is ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate is CCOC(=O)[C@]1(CCC2OCCO2)CC[C@@]2(c3ccccc3)ON12.
What is the InChIKey of ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is AFWVTQZWHYYGPD-ADUPEVMXSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-21-16(20)17(9-8-15-22-12-13-23-15)10-11-18(19(17)24-18)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3/t17-,18-,19?/m0/s1.
What are the key properties of ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate?
ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-phenyl-6-oxa-1-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 10914584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).