2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid

C12H21N3O5S — CID 43521379

IUPAC2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H21N3O5S/c1-21(19,20)15-4-2-3-10(15)12(18)14-7-5-13(6-8-14)9-11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyHMASREPTFKQLLN-UHFFFAOYSA-N
MW319.38 g/mol
LogP-1.36
Rot. Bonds4

About 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid

2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid (PubChem CID 43521379) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid
PubChem CID43521379
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H21N3O5S/c1-21(19,20)15-4-2-3-10(15)12(18)14-7-5-13(6-8-14)9-11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyHMASREPTFKQLLN-UHFFFAOYSA-N
XLogP-1.36
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 91945389
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241085
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
CID 139202492
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110281045
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 55429491
(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 107406180
N,N-diethyl-2-[4-(1-propylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55447192
[4-(4-chlorophenyl)piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 110281486
[3-(2-hydroxyethyl)piperidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 62356591
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 79030040

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid (CID 43521379) is 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid is CS(=O)(=O)N1CCCC1C(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid?
The InChIKey is HMASREPTFKQLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-21(19,20)15-4-2-3-10(15)12(18)14-7-5-13(6-8-14)9-11(16)17/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid?
2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid has a molecular weight of 319.38 g/mol, XLogP of -1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).