(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C14H19N3O4 — CID 155916994

IUPAC(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1noc(C)c1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C14H19N3O4/c1-3-11-12(8(2)21-16-11)14(19)17-4-9-6-20-7-10(5-17)15-13(9)18/h9-10H,3-7H2,1-2H3,(H,15,18)/t9-,10+/m1/s1
InChIKeyLLVIWMIROLZVLX-ZJUUUORDSA-N
MW293.32 g/mol
LogP0.13
Rot. Bonds2

About (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155916994) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155916994
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1noc(C)c1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C14H19N3O4/c1-3-11-12(8(2)21-16-11)14(19)17-4-9-6-20-7-10(5-17)15-13(9)18/h9-10H,3-7H2,1-2H3,(H,15,18)/t9-,10+/m1/s1
InChIKeyLLVIWMIROLZVLX-ZJUUUORDSA-N
XLogP0.13
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914525
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105123
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416021
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 92633386
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 75513671
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505590
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775260
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 96996283
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95758964
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124960336
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 124978958
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56823018

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155916994) is (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCc1noc(C)c1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2.
What is the InChIKey of (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is LLVIWMIROLZVLX-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-11-12(8(2)21-16-11)14(19)17-4-9-6-20-7-10(5-17)15-13(9)18/h9-10H,3-7H2,1-2H3,(H,15,18)/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 293.32 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155916994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).