(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

C16H23N3O4 — CID 146117971

IUPAC(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCOCCN1C[C@H]2CCN(C(=O)c3c(C)noc3C)[C@H](C2)C1=O
InChIInChI=1S/C16H23N3O4/c1-10-14(11(2)23-17-10)16(21)19-5-4-12-8-13(19)15(20)18(9-12)6-7-22-3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyDWIPDUYUOVAXII-QWHCGFSZSA-N
MW321.38 g/mol
LogP1.00
Rot. Bonds4

About (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146117971) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146117971
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCOCCN1C[C@H]2CCN(C(=O)c3c(C)noc3C)[C@H](C2)C1=O
InChIInChI=1S/C16H23N3O4/c1-10-14(11(2)23-17-10)16(21)19-5-4-12-8-13(19)15(20)18(9-12)6-7-22-3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyDWIPDUYUOVAXII-QWHCGFSZSA-N
XLogP1.00
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118014
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421096
methyl 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylate
CID 115280024
(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53013793
(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 131680478
(2S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778304
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053347
(3,5-dimethyl-1,2-oxazol-4-yl)-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731798
2-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 56905000
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105652
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053533

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146117971) is (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is COCCN1C[C@H]2CCN(C(=O)c3c(C)noc3C)[C@H](C2)C1=O.
What is the InChIKey of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is DWIPDUYUOVAXII-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-14(11(2)23-17-10)16(21)19-5-4-12-8-13(19)15(20)18(9-12)6-7-22-3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 321.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146117971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).