(3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C22H32N2O2S — CID 44560447

IUPAC(3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)S(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C22H32N2O2S/c1-17(2)27(25,26)24-15-20-9-10-21(22(20)16-24)19-7-5-18(6-8-19)11-14-23-12-3-4-13-23/h5-8,10,17,20,22H,3-4,9,11-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyVBXMCGBIQBYBGF-RBBKRZOGSA-N
MW388.58 g/mol
LogP3.40
Rot. Bonds6

About (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

(3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 44560447) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID44560447
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name(3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)S(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C22H32N2O2S/c1-17(2)27(25,26)24-15-20-9-10-21(22(20)16-24)19-7-5-18(6-8-19)11-14-23-12-3-4-13-23/h5-8,10,17,20,22H,3-4,9,11-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyVBXMCGBIQBYBGF-RBBKRZOGSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 44560447) is (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is CC(C)S(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is VBXMCGBIQBYBGF-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-17(2)27(25,26)24-15-20-9-10-21(22(20)16-24)19-7-5-18(6-8-19)11-14-23-12-3-4-13-23/h5-8,10,17,20,22H,3-4,9,11-16H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 388.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-propan-2-ylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 44560447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).