(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

C17H29N3O5S — CID 97439292

IUPAC(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)COC)CC3)[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C17H29N3O5S/c1-18-15(22)17-5-4-16(13(17)10-20(12-17)26(3,23)24)6-8-19(9-7-16)14(21)11-25-2/h13H,4-12H2,1-3H3,(H,18,22)/t13-,17+/m0/s1
InChIKeyJPFKCRFRYLBNED-SUMWQHHRSA-N
MW387.50 g/mol
LogP-0.34
Rot. Bonds4

About (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 97439292) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID97439292
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Name(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)COC)CC3)[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C17H29N3O5S/c1-18-15(22)17-5-4-16(13(17)10-20(12-17)26(3,23)24)6-8-19(9-7-16)14(21)11-25-2/h13H,4-12H2,1-3H3,(H,18,22)/t13-,17+/m0/s1
InChIKeyJPFKCRFRYLBNED-SUMWQHHRSA-N
XLogP-0.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439285
(3aR,6aR)-2-acetyl-N-methyl-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801264
(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
(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
(3aS,6aS)-1'-(dimethylsulfamoyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155878000
methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 155851696
(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155871020
(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
1-(2-methoxyacetyl)-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 127245306
(3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155856908
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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (CID 97439292) is (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CNC(=O)[C@@]12CCC3(CCN(C(=O)COC)CC3)[C@@H]1CN(S(C)(=O)=O)C2.
What is the InChIKey of (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is JPFKCRFRYLBNED-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-18-15(22)17-5-4-16(13(17)10-20(12-17)26(3,23)24)6-8-19(9-7-16)14(21)11-25-2/h13H,4-12H2,1-3H3,(H,18,22)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 387.50 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 97439292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).