3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid

C14H26N2O4S — CID 79610477

IUPAC3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CC2CCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C14H26N2O4S/c1-3-14(13(17)18)6-8-15(11-14)9-12-5-4-7-16(10-12)21(2,19)20/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyKGQSDJRZEZJDDD-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.84
Rot. Bonds5

About 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 79610477) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID79610477
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CC2CCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C14H26N2O4S/c1-3-14(13(17)18)6-8-15(11-14)9-12-5-4-7-16(10-12)21(2,19)20/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyKGQSDJRZEZJDDD-UHFFFAOYSA-N
XLogP0.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79613133
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 79620250
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79611219
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
3-ethyl-1-(oxan-3-ylmethyl)piperidine-3-carboxylic acid
CID 65068448
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 79610477) is 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(CC2CCCN(S(C)(=O)=O)C2)C1.
What is the InChIKey of 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KGQSDJRZEZJDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-3-14(13(17)18)6-8-15(11-14)9-12-5-4-7-16(10-12)21(2,19)20/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79610477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).