(4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one

C13H21NO2 — CID 134958130

IUPAC(4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one
SMILESCC[C@]12CCC(=O)N3CC[C@H]([C@H]31)[C@@H](O)CC2
InChIInChI=1S/C13H21NO2/c1-2-13-6-3-10(15)9-5-8-14(12(9)13)11(16)4-7-13/h9-10,12,15H,2-8H2,1H3/t9-,10-,12-,13-/m0/s1
InChIKeyYWTALZXZRVYYLC-UKJIMTQDSA-N
MW223.32 g/mol
LogP1.55
Rot. Bonds1

About (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one

(4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one (PubChem CID 134958130) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one.

Molecular Properties

Compound Name(4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one
PubChem CID134958130
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one
SMILESCC[C@]12CCC(=O)N3CC[C@H]([C@H]31)[C@@H](O)CC2
InChIInChI=1S/C13H21NO2/c1-2-13-6-3-10(15)9-5-8-14(12(9)13)11(16)4-7-13/h9-10,12,15H,2-8H2,1H3/t9-,10-,12-,13-/m0/s1
InChIKeyYWTALZXZRVYYLC-UKJIMTQDSA-N
XLogP1.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
The IUPAC name of (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one (CID 134958130) is (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one.
What is the SMILES notation for (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
The canonical SMILES for (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one is CC[C@]12CCC(=O)N3CC[C@H]([C@H]31)[C@@H](O)CC2.
What is the InChIKey of (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
The InChIKey is YWTALZXZRVYYLC-UKJIMTQDSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-13-6-3-10(15)9-5-8-14(12(9)13)11(16)4-7-13/h9-10,12,15H,2-8H2,1H3/t9-,10-,12-,13-/m0/s1.
What are the key properties of (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
(4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one has a molecular weight of 223.32 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S,12S)-8-ethyl-5-hydroxy-1-azatricyclo[6.3.1.04,12]dodecan-11-one is sourced from PubChem (CID 134958130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).