(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid

C18H20N2O5 — CID 168761565

IUPAC(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2OC3(CCN(C(=O)c4ccccc4)CC3)C(=O)N21
InChIInChI=1S/C18H20N2O5/c21-15(12-4-2-1-3-5-12)19-10-8-18(9-11-19)17(24)20-13(16(22)23)6-7-14(20)25-18/h1-5,13-14H,6-11H2,(H,22,23)/t13-,14?/m0/s1
InChIKeyORRCODHHZNAJNH-LSLKUGRBSA-N
MW344.37 g/mol
LogP1.09
Rot. Bonds2

About (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid

(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid (PubChem CID 168761565) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid
PubChem CID168761565
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2OC3(CCN(C(=O)c4ccccc4)CC3)C(=O)N21
InChIInChI=1S/C18H20N2O5/c21-15(12-4-2-1-3-5-12)19-10-8-18(9-11-19)17(24)20-13(16(22)23)6-7-14(20)25-18/h1-5,13-14H,6-11H2,(H,22,23)/t13-,14?/m0/s1
InChIKeyORRCODHHZNAJNH-LSLKUGRBSA-N
XLogP1.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761616
8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid
CID 53212527
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
phenyl-(4-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110131063
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761458
8-benzoyl-3-[(3R)-1-benzylpiperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 129360807
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071

Frequently Asked Questions

What is the IUPAC name of (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid?
The IUPAC name of (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid (CID 168761565) is (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid is O=C(O)[C@@H]1CCC2OC3(CCN(C(=O)c4ccccc4)CC3)C(=O)N21.
What is the InChIKey of (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid?
The InChIKey is ORRCODHHZNAJNH-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-15(12-4-2-1-3-5-12)19-10-8-18(9-11-19)17(24)20-13(16(22)23)6-7-14(20)25-18/h1-5,13-14H,6-11H2,(H,22,23)/t13-,14?/m0/s1.
What are the key properties of (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid?
(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 168761565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).