1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid

C11H17N3O6S — CID 69288109

IUPAC1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid
SMILESC[C@]1(CS(=O)(=O)N2CCC(C(=O)O)CC2)NC(=O)NC1=O
InChIInChI=1S/C11H17N3O6S/c1-11(9(17)12-10(18)13-11)6-21(19,20)14-4-2-7(3-5-14)8(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,17,18)/t11-/m1/s1
InChIKeyIEKWBBCMXGHSMT-LLVKDONJSA-N
MW319.34 g/mol
LogP-1.29
Rot. Bonds4

About 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid

1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid (PubChem CID 69288109) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid
PubChem CID69288109
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid
SMILESC[C@]1(CS(=O)(=O)N2CCC(C(=O)O)CC2)NC(=O)NC1=O
InChIInChI=1S/C11H17N3O6S/c1-11(9(17)12-10(18)13-11)6-21(19,20)14-4-2-7(3-5-14)8(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,17,18)/t11-/m1/s1
InChIKeyIEKWBBCMXGHSMT-LLVKDONJSA-N
XLogP-1.29
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid (CID 69288109) is 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid is C[C@]1(CS(=O)(=O)N2CCC(C(=O)O)CC2)NC(=O)NC1=O.
What is the InChIKey of 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid?
The InChIKey is IEKWBBCMXGHSMT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-11(9(17)12-10(18)13-11)6-21(19,20)14-4-2-7(3-5-14)8(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,17,18)/t11-/m1/s1.
What are the key properties of 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid?
1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of -1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69288109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).