(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one

C16H19NO4 — CID 23730409

IUPAC(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
SMILESCC[C@@H]1[C@@H]2O[C@@H]2[C@@H](OCc2ccccc2)[C@H]2COC(=O)N21
InChIInChI=1S/C16H19NO4/c1-2-11-14-15(21-14)13(12-9-20-16(18)17(11)12)19-8-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyMQCLRHCRJVCABB-NIFZNCRKSA-N
MW289.33 g/mol
LogP1.95
Rot. Bonds4

About (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one

(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one (PubChem CID 23730409) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one.

Molecular Properties

Compound Name(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
PubChem CID23730409
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
SMILESCC[C@@H]1[C@@H]2O[C@@H]2[C@@H](OCc2ccccc2)[C@H]2COC(=O)N21
InChIInChI=1S/C16H19NO4/c1-2-11-14-15(21-14)13(12-9-20-16(18)17(11)12)19-8-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyMQCLRHCRJVCABB-NIFZNCRKSA-N
XLogP1.95
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.95
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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Related Compounds

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CID 67174968
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CID 130151846
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CID 137325219

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
The IUPAC name of (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one (CID 23730409) is (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one.
What is the SMILES notation for (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
The canonical SMILES for (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one is CC[C@@H]1[C@@H]2O[C@@H]2[C@@H](OCc2ccccc2)[C@H]2COC(=O)N21.
What is the InChIKey of (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
The InChIKey is MQCLRHCRJVCABB-NIFZNCRKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-11-14-15(21-14)13(12-9-20-16(18)17(11)12)19-8-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one?
(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one has a molecular weight of 289.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one is sourced from PubChem (CID 23730409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).