(3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid

C6H10N2O3 — CID 95001185

IUPAC(3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@@H](C(=O)O)N1C
InChIInChI=1S/C6H10N2O3/c1-7-4(6(10)11)3-5(9)8(7)2/h4H,3H2,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyXBKOAROJBSQBEH-BYPYZUCNSA-N
MW158.16 g/mol
LogP-0.85
Rot. Bonds1

About (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid

(3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid (PubChem CID 95001185) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid
PubChem CID95001185
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name(3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@@H](C(=O)O)N1C
InChIInChI=1S/C6H10N2O3/c1-7-4(6(10)11)3-5(9)8(7)2/h4H,3H2,1-2H3,(H,10,11)/t4-/m0/s1
InChIKeyXBKOAROJBSQBEH-BYPYZUCNSA-N
XLogP-0.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-1-propan-2-ylazetidine-2-carboxylic acid
CID 84650541
tetrakis((2R)-1-methyl-5-oxopyrrolidine-2-carboxylic acid);bis(rhodium)
CID 11297246
(4R)-3-methyl-2-oxoimidazolidine-4-carboxylic acid;(4S)-3-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 159158543
(2S)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 67458673
(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 154182668
4-amino-1-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 83815578
1-ethyl-4-methyl-6-oxopiperidine-2-carboxylic acid
CID 130815234
2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 83682880
(2R,3R)-2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 124510159
(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid
CID 131229386

Frequently Asked Questions

What is the IUPAC name of (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid?
The IUPAC name of (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid (CID 95001185) is (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid is CN1C(=O)C[C@@H](C(=O)O)N1C.
What is the InChIKey of (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid?
The InChIKey is XBKOAROJBSQBEH-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10N2O3/c1-7-4(6(10)11)3-5(9)8(7)2/h4H,3H2,1-2H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid?
(3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid has a molecular weight of 158.16 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,2-dimethyl-5-oxopyrazolidine-3-carboxylic acid is sourced from PubChem (CID 95001185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).