methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate

C21H23NO6S — CID 138665482

IUPACmethyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C21H23NO6S/c1-27-21(24)20-12-16(23)13-22(20)29(25,26)19-9-7-14-10-18(8-6-15(14)11-19)28-17-4-2-3-5-17/h6-11,17,20H,2-5,12-13H2,1H3/t20-/m0/s1
InChIKeyMJDQYOHJNPLCSI-FQEVSTJZSA-N
MW417.48 g/mol
LogP2.67
Rot. Bonds5

About methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate

methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate (PubChem CID 138665482) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate
PubChem CID138665482
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namemethyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C21H23NO6S/c1-27-21(24)20-12-16(23)13-22(20)29(25,26)19-9-7-14-10-18(8-6-15(14)11-19)28-17-4-2-3-5-17/h6-11,17,20H,2-5,12-13H2,1H3/t20-/m0/s1
InChIKeyMJDQYOHJNPLCSI-FQEVSTJZSA-N
XLogP2.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
methyl (2S,4R)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfinyl-4-hydroxypyrrolidine-2-carboxylate
CID 138664921
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
methyl (6S)-5-(4-methoxyphenyl)sulfonyl-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745526
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4S)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665480
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665477
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
6-cyclopropyloxynaphthalene-2-sulfonyl chloride
CID 135175255
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate (CID 138665482) is methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(=O)CN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.
What is the InChIKey of methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
The InChIKey is MJDQYOHJNPLCSI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-27-21(24)20-12-16(23)13-22(20)29(25,26)19-9-7-14-10-18(8-6-15(14)11-19)28-17-4-2-3-5-17/h6-11,17,20H,2-5,12-13H2,1H3/t20-/m0/s1.
What are the key properties of methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 138665482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).