(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate

C15H21NO3S — CID 87063934

IUPAC(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C15H21NO3S/c1-20(17,18)19-15-8-7-13-10-16(11-14(13)15)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKeyWZVWOHJUXPYRJG-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.87
Rot. Bonds4

About (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate

(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate (PubChem CID 87063934) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate.

Molecular Properties

Compound Name(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
PubChem CID87063934
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C15H21NO3S/c1-20(17,18)19-15-8-7-13-10-16(11-14(13)15)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKeyWZVWOHJUXPYRJG-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
CID 90273982
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
5-benzyl-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 155891245
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate?
The IUPAC name of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate (CID 87063934) is (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate.
What is the SMILES notation for (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate?
The canonical SMILES for (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate is CS(=O)(=O)OC1CCC2CN(Cc3ccccc3)CC21.
What is the InChIKey of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate?
The InChIKey is WZVWOHJUXPYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-20(17,18)19-15-8-7-13-10-16(11-14(13)15)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3.
What are the key properties of (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate?
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate has a molecular weight of 295.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate is sourced from PubChem (CID 87063934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).