(3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C18H26N2O3S — CID 155902802

IUPAC(3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(N1CCCC1)N1C[C@H]2CC(OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C18H26N2O3S/c21-24(22,19-8-4-5-9-19)20-12-16-10-18(11-17(16)13-20)23-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17+,18?
InChIKeyIXKAYAZZOOTBOF-JWTNVVGKSA-N
MW350.48 g/mol
LogP2.25
Rot. Bonds5

About (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 155902802) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID155902802
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(N1CCCC1)N1C[C@H]2CC(OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C18H26N2O3S/c21-24(22,19-8-4-5-9-19)20-12-16-10-18(11-17(16)13-20)23-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17+,18?
InChIKeyIXKAYAZZOOTBOF-JWTNVVGKSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,6aS)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 110126494
3-phenylmethoxyazetidine-1-sulfonyl fluoride
CID 134969133
4-phenylmethoxypiperidine-1-sulfonic acid
CID 174878483
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
1-(3-phenylmethoxycyclobutyl)piperidine-4-sulfonamide;hydroiodide
CID 146138536
(3-phenylmethoxycyclobutyl) ethanesulfonate
CID 87670709
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
1-(3-phenylmethoxycyclobutyl)piperidine-4-sulfonamide
CID 146138537
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
1-benzyl-4-piperidin-1-ylsulfonylpiperazine-2-carboxylic acid
CID 57416035
(1S,3S,5R,6R)-3-phenylmethoxybicyclo[3.2.0]heptan-6-amine
CID 154874589

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 155902802) is (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(N1CCCC1)N1C[C@H]2CC(OCc3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is IXKAYAZZOOTBOF-JWTNVVGKSA-N. The full InChI is InChI=1S/C18H26N2O3S/c21-24(22,19-8-4-5-9-19)20-12-16-10-18(11-17(16)13-20)23-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2/t16-,17+,18?.
What are the key properties of (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 350.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-phenylmethoxy-2-pyrrolidin-1-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 155902802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).