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

C20H33N3O2 — CID 124798994

IUPAC1-[(3aR,6aR)-2-ethyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]ethanone
SMILESCCN1C[C@@H]2C3(CCN(C(C)=O)CC3)CC[C@]2(C(=O)N2CCCC2)C1
InChIInChI=1S/C20H33N3O2/c1-3-21-14-17-19(8-12-22(13-9-19)16(2)24)6-7-20(17,15-21)18(25)23-10-4-5-11-23/h17H,3-15H2,1-2H3/t17-,20+/m1/s1
InChIKeyGJVHLFSLNNBPRC-XLIONFOSSA-N
MW347.50 g/mol
LogP1.97
Rot. Bonds2

About 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

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 (PubChem CID 124798994) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aR,6aR)-2-ethyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]ethanone
PubChem CID124798994
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[(3aR,6aR)-2-ethyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]ethanone
SMILESCCN1C[C@@H]2C3(CCN(C(C)=O)CC3)CC[C@]2(C(=O)N2CCCC2)C1
InChIInChI=1S/C20H33N3O2/c1-3-21-14-17-19(8-12-22(13-9-19)16(2)24)6-7-20(17,15-21)18(25)23-10-4-5-11-23/h17H,3-15H2,1-2H3/t17-,20+/m1/s1
InChIKeyGJVHLFSLNNBPRC-XLIONFOSSA-N
XLogP1.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C[C@@H]2C3(CCN(C(C)=O)CC3)CC[C@]2(C(=O)N2CCCC2)C1.
What is the InChIKey of 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?
The InChIKey is GJVHLFSLNNBPRC-XLIONFOSSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-21-14-17-19(8-12-22(13-9-19)16(2)24)6-7-20(17,15-21)18(25)23-10-4-5-11-23/h17H,3-15H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 347.50 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124798994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).