1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone

C19H31N3O4S — CID 97360312

IUPAC1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C3(CCN(S(C)(=O)=O)CC3)CC[C@@]2(C(=O)N2CCCC2)C1
InChIInChI=1S/C19H31N3O4S/c1-15(23)21-13-16-18(7-11-22(12-8-18)27(2,25)26)5-6-19(16,14-21)17(24)20-9-3-4-10-20/h16H,3-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyUDEJTXUABIYTTB-QFBILLFUSA-N
MW397.54 g/mol
LogP0.91
Rot. Bonds2

About 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone

1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone (PubChem CID 97360312) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone
PubChem CID97360312
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C3(CCN(S(C)(=O)=O)CC3)CC[C@@]2(C(=O)N2CCCC2)C1
InChIInChI=1S/C19H31N3O4S/c1-15(23)21-13-16-18(7-11-22(12-8-18)27(2,25)26)5-6-19(16,14-21)17(24)20-9-3-4-10-20/h16H,3-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyUDEJTXUABIYTTB-QFBILLFUSA-N
XLogP0.91
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-2-acetyl-N-methyl-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801264
(3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124802345
(3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide
CID 125231691
1-[(3aR,6aR)-2-ethyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]ethanone
CID 124798994
(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439309
1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155858043
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-(furan-2-yl)methanone
CID 97385108
methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate
CID 125247875
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone
CID 97360339
[(5R,9S)-2-methylsulfonyl-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone
CID 124783436
(3aS,6aS)-2-acetyl-1-N'-methyl-3a-N-(2-methylpropyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439350
1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 155872480

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone (CID 97360312) is 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone is CC(=O)N1C[C@H]2C3(CCN(S(C)(=O)=O)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.
What is the InChIKey of 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone?
The InChIKey is UDEJTXUABIYTTB-QFBILLFUSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-15(23)21-13-16-18(7-11-22(12-8-18)27(2,25)26)5-6-19(16,14-21)17(24)20-9-3-4-10-20/h16H,3-14H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone?
1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone has a molecular weight of 397.54 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1'-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 97360312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).