(2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one

C12H19NO3 — CID 53355673

IUPAC(2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one
SMILESCCC[C@@]12CC(=O)O[C@@H]1OC[C@@H]1CCCN12
InChIInChI=1S/C12H19NO3/c1-2-5-12-7-10(14)16-11(12)15-8-9-4-3-6-13(9)12/h9,11H,2-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyZUPDTVUAJBRQAW-ZMLRMANQSA-N
MW225.29 g/mol
LogP1.29
Rot. Bonds2

About (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one

(2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one (PubChem CID 53355673) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name(2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one
PubChem CID53355673
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one
SMILESCCC[C@@]12CC(=O)O[C@@H]1OC[C@@H]1CCCN12
InChIInChI=1S/C12H19NO3/c1-2-5-12-7-10(14)16-11(12)15-8-9-4-3-6-13(9)12/h9,11H,2-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyZUPDTVUAJBRQAW-ZMLRMANQSA-N
XLogP1.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one?
The IUPAC name of (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one (CID 53355673) is (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one.
What is the SMILES notation for (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one?
The canonical SMILES for (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one is CCC[C@@]12CC(=O)O[C@@H]1OC[C@@H]1CCCN12.
What is the InChIKey of (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one?
The InChIKey is ZUPDTVUAJBRQAW-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-5-12-7-10(14)16-11(12)15-8-9-4-3-6-13(9)12/h9,11H,2-8H2,1H3/t9-,11-,12+/m0/s1.
What are the key properties of (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one?
(2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one has a molecular weight of 225.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,9S)-2-propyl-5,7-dioxa-1-azatricyclo[7.3.0.02,6]dodecan-4-one is sourced from PubChem (CID 53355673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).