(2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

C11H14N2O3 — CID 59891164

IUPAC(2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCC[C@@H]1O[C@H]2C(Oc3nc(=O)ccn32)C1C
InChIInChI=1S/C11H14N2O3/c1-3-7-6(2)9-10(15-7)13-5-4-8(14)12-11(13)16-9/h4-7,9-10H,3H2,1-2H3/t6?,7-,9?,10-/m0/s1
InChIKeyPCCUMGXMAZLVAW-QBKPHXBPSA-N
MW222.24 g/mol
LogP0.95
Rot. Bonds1

About (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

(2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (PubChem CID 59891164) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

Molecular Properties

Compound Name(2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
PubChem CID59891164
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCC[C@@H]1O[C@H]2C(Oc3nc(=O)ccn32)C1C
InChIInChI=1S/C11H14N2O3/c1-3-7-6(2)9-10(15-7)13-5-4-8(14)12-11(13)16-9/h4-7,9-10H,3H2,1-2H3/t6?,7-,9?,10-/m0/s1
InChIKeyPCCUMGXMAZLVAW-QBKPHXBPSA-N
XLogP0.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one with MolForge

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Launch Full Analysis

Related Compounds

(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl acetate
CID 58834051
[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate
CID 101280467
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 545912
methyl 2-[[(2R,4R,5S,6R)-4-(hydroxymethyl)-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl]sulfanyl]acetate
CID 15060361
(10-oxo-5-trimethylsilyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 617362
5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 618321
(2S,4S,5S,6R)-5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 102248388
4-amino-1-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]pyrimidin-2-one
CID 59223220
[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 146173813
(2R,4R,5R,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10010701
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 59891166

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The IUPAC name of (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (CID 59891164) is (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.
What is the SMILES notation for (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The canonical SMILES for (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is CC[C@@H]1O[C@H]2C(Oc3nc(=O)ccn32)C1C.
What is the InChIKey of (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The InChIKey is PCCUMGXMAZLVAW-QBKPHXBPSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-7-6(2)9-10(15-7)13-5-4-8(14)12-11(13)16-9/h4-7,9-10H,3H2,1-2H3/t6?,7-,9?,10-/m0/s1.
What are the key properties of (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
(2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one has a molecular weight of 222.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is sourced from PubChem (CID 59891164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).