(1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione

C17H19NO4 — CID 143715280

IUPAC(1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione
SMILESC[C@H](c1ccccc1)N1C[C@@]23CC(COC2=O)OC[C@H]3C1=O
InChIInChI=1S/C17H19NO4/c1-11(12-5-3-2-4-6-12)18-10-17-7-13(8-22-16(17)20)21-9-14(17)15(18)19/h2-6,11,13-14H,7-10H2,1H3/t11-,13?,14+,17-/m1/s1
InChIKeyZRCSYOFGBGQUNN-OVHGWZCWSA-N
MW301.34 g/mol
LogP1.54
Rot. Bonds2

About (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione

(1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione (PubChem CID 143715280) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione.

Molecular Properties

Compound Name(1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione
PubChem CID143715280
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione
SMILESC[C@H](c1ccccc1)N1C[C@@]23CC(COC2=O)OC[C@H]3C1=O
InChIInChI=1S/C17H19NO4/c1-11(12-5-3-2-4-6-12)18-10-17-7-13(8-22-16(17)20)21-9-14(17)15(18)19/h2-6,11,13-14H,7-10H2,1H3/t11-,13?,14+,17-/m1/s1
InChIKeyZRCSYOFGBGQUNN-OVHGWZCWSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione?
The IUPAC name of (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione (CID 143715280) is (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione.
What is the SMILES notation for (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione?
The canonical SMILES for (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione is C[C@H](c1ccccc1)N1C[C@@]23CC(COC2=O)OC[C@H]3C1=O.
What is the InChIKey of (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione?
The InChIKey is ZRCSYOFGBGQUNN-OVHGWZCWSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(12-5-3-2-4-6-12)18-10-17-7-13(8-22-16(17)20)21-9-14(17)15(18)19/h2-6,11,13-14H,7-10H2,1H3/t11-,13?,14+,17-/m1/s1.
What are the key properties of (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione?
(1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione has a molecular weight of 301.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(1R)-1-phenylethyl]-7,10-dioxa-3-azatricyclo[6.3.1.01,5]dodecane-4,11-dione is sourced from PubChem (CID 143715280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).