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

C19H33N3O4S — CID 124802345

IUPAC(3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCC(=O)N1C[C@@H]2C3(CCN(S(C)(=O)=O)CC3)CC[C@]2(C(=O)NCC(C)C)C1
InChIInChI=1S/C19H33N3O4S/c1-14(2)11-20-17(24)19-6-5-18(16(19)12-21(13-19)15(3)23)7-9-22(10-8-18)27(4,25)26/h14,16H,5-13H2,1-4H3,(H,20,24)/t16-,19+/m1/s1
InChIKeySSLQIMVNEZKVPV-APWZRJJASA-N
MW399.56 g/mol
LogP1.06
Rot. Bonds4

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

(3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 124802345) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID124802345
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Name(3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCC(=O)N1C[C@@H]2C3(CCN(S(C)(=O)=O)CC3)CC[C@]2(C(=O)NCC(C)C)C1
InChIInChI=1S/C19H33N3O4S/c1-14(2)11-20-17(24)19-6-5-18(16(19)12-21(13-19)15(3)23)7-9-22(10-8-18)27(4,25)26/h14,16H,5-13H2,1-4H3,(H,20,24)/t16-,19+/m1/s1
InChIKeySSLQIMVNEZKVPV-APWZRJJASA-N
XLogP1.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 51.06
H-Bond Donors ≤ 51
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
(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-[(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-3a-N-(2-methylpropyl)-1-N'-phenylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439348
(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
(3aS,6aS)-1'-(3-methoxybenzoyl)-2-methyl-N-(2-methylpropyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439408
(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-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)-2-acetyl-N-methyl-1'-(thiophene-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439338
(3aS,6aS)-2-acetyl-1'-(cyclopropylmethyl)-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155847439
(3aS,6aS)-1'-(dimethylsulfamoyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155878000
(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439285

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (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) is (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CC(=O)N1C[C@@H]2C3(CCN(S(C)(=O)=O)CC3)CC[C@]2(C(=O)NCC(C)C)C1.
What is the InChIKey of (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is SSLQIMVNEZKVPV-APWZRJJASA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-14(2)11-20-17(24)19-6-5-18(16(19)12-21(13-19)15(3)23)7-9-22(10-8-18)27(4,25)26/h14,16H,5-13H2,1-4H3,(H,20,24)/t16-,19+/m1/s1.
What are the key properties of (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-acetyl-N-(2-methylpropyl)-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 124802345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).