benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

C19H21N3O3S — CID 164638289

IUPACbenzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cscn1)C2=O
InChIInChI=1S/C19H21N3O3S/c23-18-15-6-7-17(22(18)9-16-12-26-13-20-16)10-21(8-15)19(24)25-11-14-4-2-1-3-5-14/h1-5,12-13,15,17H,6-11H2/t15-,17+/m1/s1
InChIKeyCKZVREPHESUEJT-WBVHZDCISA-N
MW371.46 g/mol
LogP2.90
Rot. Bonds4

About benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (PubChem CID 164638289) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
PubChem CID164638289
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namebenzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cscn1)C2=O
InChIInChI=1S/C19H21N3O3S/c23-18-15-6-7-17(22(18)9-16-12-26-13-20-16)10-21(8-15)19(24)25-11-14-4-2-1-3-5-14/h1-5,12-13,15,17H,6-11H2/t15-,17+/m1/s1
InChIKeyCKZVREPHESUEJT-WBVHZDCISA-N
XLogP2.90
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72869841
(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70753551
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
(1S,5R)-3-(2-oxo-1H-pyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70775080
(1S,5R)-3-(3-ethoxypropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781622
(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70713760
(1S,5R)-3-(6-hydroxyhexyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70733377
(1S,5R)-3-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72853382
(1S,5R)-3-(6-cyclobutyl-4-methyl-2-oxopyran-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 170507459
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
(1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72906095
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The IUPAC name of benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (CID 164638289) is benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.
What is the SMILES notation for benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The canonical SMILES for benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cscn1)C2=O.
What is the InChIKey of benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The InChIKey is CKZVREPHESUEJT-WBVHZDCISA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-18-15-6-7-17(22(18)9-16-12-26-13-20-16)10-21(8-15)19(24)25-11-14-4-2-1-3-5-14/h1-5,12-13,15,17H,6-11H2/t15-,17+/m1/s1.
What are the key properties of benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is sourced from PubChem (CID 164638289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).