(1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

C12H17NO3 — CID 143728698

IUPAC(1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N[C@H](C)[C@]23CC[C@@]1(C)O3
InChIInChI=1S/C12H17NO3/c1-6(14)8-9-10(15)13-7(2)12(9)5-4-11(8,3)16-12/h7-9H,4-5H2,1-3H3,(H,13,15)/t7-,8-,9-,11-,12-/m1/s1
InChIKeyTZTXBMPUPRYDAR-VFWMFTPISA-N
MW223.27 g/mol
LogP0.65
Rot. Bonds1

About (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

(1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (PubChem CID 143728698) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
PubChem CID143728698
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCC(=O)[C@@H]1[C@@H]2C(=O)N[C@H](C)[C@]23CC[C@@]1(C)O3
InChIInChI=1S/C12H17NO3/c1-6(14)8-9-10(15)13-7(2)12(9)5-4-11(8,3)16-12/h7-9H,4-5H2,1-3H3,(H,13,15)/t7-,8-,9-,11-,12-/m1/s1
InChIKeyTZTXBMPUPRYDAR-VFWMFTPISA-N
XLogP0.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The IUPAC name of (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (CID 143728698) is (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.
What is the SMILES notation for (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The canonical SMILES for (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is CC(=O)[C@@H]1[C@@H]2C(=O)N[C@H](C)[C@]23CC[C@@]1(C)O3.
What is the InChIKey of (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The InChIKey is TZTXBMPUPRYDAR-VFWMFTPISA-N. The full InChI is InChI=1S/C12H17NO3/c1-6(14)8-9-10(15)13-7(2)12(9)5-4-11(8,3)16-12/h7-9H,4-5H2,1-3H3,(H,13,15)/t7-,8-,9-,11-,12-/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
(1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one has a molecular weight of 223.27 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R)-6-acetyl-2,7-dimethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is sourced from PubChem (CID 143728698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).