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

C17H29N3O4S — CID 97439309

IUPAC(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(S(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C17H29N3O4S/c1-13(21)19-9-7-16(8-10-19)5-6-17(15(22)18(2)3)12-20(11-14(16)17)25(4,23)24/h14H,5-12H2,1-4H3/t14-,17+/m0/s1
InChIKeyMADKREAJEQEOJD-WMLDXEAASA-N
MW371.50 g/mol
LogP0.37
Rot. Bonds2

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

(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 97439309) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is (3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID97439309
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(S(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C17H29N3O4S/c1-13(21)19-9-7-16(8-10-19)5-6-17(15(22)18(2)3)12-20(11-14(16)17)25(4,23)24/h14H,5-12H2,1-4H3/t14-,17+/m0/s1
InChIKeyMADKREAJEQEOJD-WMLDXEAASA-N
XLogP0.37
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155871913
(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
(3aR,6aR)-2-acetyl-N-methyl-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801264
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
(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'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439292
(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124804870
(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439285
(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022739
(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
(3aS,6aS)-2-ethyl-3a-N,3a-N-dimethyl-1-N'-propan-2-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439454
(3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439449

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (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) is (3aS,6aS)-1'-acetyl-N,N-dimethyl-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'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(S(C)(=O)=O)C[C@@H]21.
What is the InChIKey of (3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is MADKREAJEQEOJD-WMLDXEAASA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-13(21)19-9-7-16(8-10-19)5-6-17(15(22)18(2)3)12-20(11-14(16)17)25(4,23)24/h14H,5-12H2,1-4H3/t14-,17+/m0/s1.
What are the key properties of (3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 371.50 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 97439309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).