benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate

C20H23NO4S — CID 174606839

IUPACbenzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate
SMILESCS(=O)(=O)C1CCCC1(Cc1cccnc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-26(23,24)18-10-5-11-20(18,13-17-9-6-12-21-14-17)19(22)25-15-16-7-3-2-4-8-16/h2-4,6-9,12,14,18H,5,10-11,13,15H2,1H3
InChIKeyJOMZCJDHOYTJII-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.95
Rot. Bonds6

About benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate

benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 174606839) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate
PubChem CID174606839
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namebenzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate
SMILESCS(=O)(=O)C1CCCC1(Cc1cccnc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-26(23,24)18-10-5-11-20(18,13-17-9-6-12-21-14-17)19(22)25-15-16-7-3-2-4-8-16/h2-4,6-9,12,14,18H,5,10-11,13,15H2,1H3
InChIKeyJOMZCJDHOYTJII-UHFFFAOYSA-N
XLogP2.95
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate (CID 174606839) is benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate is CS(=O)(=O)C1CCCC1(Cc1cccnc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate?
The InChIKey is JOMZCJDHOYTJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-26(23,24)18-10-5-11-20(18,13-17-9-6-12-21-14-17)19(22)25-15-16-7-3-2-4-8-16/h2-4,6-9,12,14,18H,5,10-11,13,15H2,1H3.
What are the key properties of benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate?
benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylsulfonyl-1-(pyridin-3-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 174606839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).