1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

C19H26N2O5S — CID 119354000

IUPAC1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCC(C(=O)O)C2)(c2ccccc2)CC1
InChIInChI=1S/C19H26N2O5S/c1-2-27(25,26)21-12-9-19(10-13-21,16-6-4-3-5-7-16)18(24)20-11-8-15(14-20)17(22)23/h3-7,15H,2,8-14H2,1H3,(H,22,23)
InChIKeyAMKKPHNKCWXZDL-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.30
Rot. Bonds5

About 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119354000) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119354000
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCC(C(=O)O)C2)(c2ccccc2)CC1
InChIInChI=1S/C19H26N2O5S/c1-2-27(25,26)21-12-9-19(10-13-21,16-6-4-3-5-7-16)18(24)20-11-8-15(14-20)17(22)23/h3-7,15H,2,8-14H2,1H3,(H,22,23)
InChIKeyAMKKPHNKCWXZDL-UHFFFAOYSA-N
XLogP1.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethylsulfonyl-4-phenylpiperidin-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 78832224
(1-ethylsulfonyl-4-phenylpiperidin-4-yl)-(2-phenylmorpholin-4-yl)methanone
CID 78851216
(4-amino-3-ethylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 81457070
methyl 1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylate
CID 78968034
N-cyclopentyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816047
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
1-ethylsulfonyl-4-phenyl-N-piperidin-4-ylpiperidine-4-carboxamide;hydrochloride
CID 119390296
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
(1-phenylcyclopropyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929478

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 119354000) is 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is CCS(=O)(=O)N1CCC(C(=O)N2CCC(C(=O)O)C2)(c2ccccc2)CC1.
What is the InChIKey of 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AMKKPHNKCWXZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-2-27(25,26)21-12-9-19(10-13-21,16-6-4-3-5-7-16)18(24)20-11-8-15(14-20)17(22)23/h3-7,15H,2,8-14H2,1H3,(H,22,23).
What are the key properties of 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).