(2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H17N3O6 — CID 61152118

IUPAC(2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1(C)NC(=O)N(CC(=O)N2CC(O)C[C@H]2C(=O)O)C1=O
InChIInChI=1S/C12H17N3O6/c1-12(2)10(20)15(11(21)13-12)5-8(17)14-4-6(16)3-7(14)9(18)19/h6-7,16H,3-5H2,1-2H3,(H,13,21)(H,18,19)/t6?,7-/m0/s1
InChIKeyTYUNXMAEANOQPW-MLWJPKLSSA-N
MW299.28 g/mol
LogP-1.64
Rot. Bonds3

About (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61152118) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61152118
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1(C)NC(=O)N(CC(=O)N2CC(O)C[C@H]2C(=O)O)C1=O
InChIInChI=1S/C12H17N3O6/c1-12(2)10(20)15(11(21)13-12)5-8(17)14-4-6(16)3-7(14)9(18)19/h6-7,16H,3-5H2,1-2H3,(H,13,21)(H,18,19)/t6?,7-/m0/s1
InChIKeyTYUNXMAEANOQPW-MLWJPKLSSA-N
XLogP-1.64
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
methyl 1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971562
(2S,4R)-1-[2-(azetidin-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64610216
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
formic acid;(2S,4R)-4-hydroxy-1-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 154913701
(2S,4R)-4-hydroxy-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 30053802
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
(2S)-1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79607781
(2S,4R)-1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79615394
(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 61152101
4-hydroxy-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 106826144

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61152118) is (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC1(C)NC(=O)N(CC(=O)N2CC(O)C[C@H]2C(=O)O)C1=O.
What is the InChIKey of (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is TYUNXMAEANOQPW-MLWJPKLSSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-12(2)10(20)15(11(21)13-12)5-8(17)14-4-6(16)3-7(14)9(18)19/h6-7,16H,3-5H2,1-2H3,(H,13,21)(H,18,19)/t6?,7-/m0/s1.
What are the key properties of (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of -1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61152118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).