(2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid

C18H21N3O5 — CID 122115512

IUPAC(2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1
InChIInChI=1S/C18H21N3O5/c1-10-13(15(23)24)4-3-9-21(10)14(22)11-5-7-12(8-6-11)18(2)16(25)19-17(26)20-18/h5-8,10,13H,3-4,9H2,1-2H3,(H,23,24)(H2,19,20,25,26)/t10-,13-,18?/m1/s1
InChIKeyCLEKKBZPCTUSPM-LGWBKJSRSA-N
MW359.38 g/mol
LogP1.07
Rot. Bonds3

About (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 122115512) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid
PubChem CID122115512
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1
InChIInChI=1S/C18H21N3O5/c1-10-13(15(23)24)4-3-9-21(10)14(22)11-5-7-12(8-6-11)18(2)16(25)19-17(26)20-18/h5-8,10,13H,3-4,9H2,1-2H3,(H,23,24)(H2,19,20,25,26)/t10-,13-,18?/m1/s1
InChIKeyCLEKKBZPCTUSPM-LGWBKJSRSA-N
XLogP1.07
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-5-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 95971979
5-[4-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]phenyl]-5-methylimidazolidine-2,4-dione;hydrochloride
CID 119597029
(5R)-5-[4-[(3R)-3-aminopiperidine-1-carbonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 124593322
(5S)-5-methyl-5-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 124571337
(5R)-5-[4-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 124589328
(5R)-5-[4-[(3S)-3-[(1S)-1-aminoethyl]piperidine-1-carbonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 124690838
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-4-carboxylic acid
CID 120512322
(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
CID 122116558
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116009

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid (CID 122115512) is (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C2(C)NC(=O)NC2=O)cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is CLEKKBZPCTUSPM-LGWBKJSRSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10-13(15(23)24)4-3-9-21(10)14(22)11-5-7-12(8-6-11)18(2)16(25)19-17(26)20-18/h5-8,10,13H,3-4,9H2,1-2H3,(H,23,24)(H2,19,20,25,26)/t10-,13-,18?/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).