(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid

C20H26N2O4 — CID 119365375

IUPAC(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCC[C@H]3C(=O)O)C2)c1
InChIInChI=1S/C20H26N2O4/c1-13-9-14(2)11-16(10-13)18(23)21-7-3-5-15(12-21)19(24)22-8-4-6-17(22)20(25)26/h9-11,15,17H,3-8,12H2,1-2H3,(H,25,26)/t15?,17-/m0/s1
InChIKeyJSRMIPYRANCCBM-LWKPJOBUSA-N
MW358.44 g/mol
LogP2.23
Rot. Bonds3

About (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365375) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119365375
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCC[C@H]3C(=O)O)C2)c1
InChIInChI=1S/C20H26N2O4/c1-13-9-14(2)11-16(10-13)18(23)21-7-3-5-15(12-21)19(24)22-8-4-6-17(22)20(25)26/h9-11,15,17H,3-8,12H2,1-2H3,(H,25,26)/t15?,17-/m0/s1
InChIKeyJSRMIPYRANCCBM-LWKPJOBUSA-N
XLogP2.23
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365938
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952489
(2S)-1-(1-acetylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61137336
1-(1-acetylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 43171073
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55792197
(2S)-1-(1-carbamoylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 66262849
1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-2-carboxylic acid
CID 102557880
(3R)-N-cyclooctyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082784
2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid
CID 119199011
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
(2S)-1-(1-butanoylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365358

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119365375) is (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCC[C@H]3C(=O)O)C2)c1.
What is the InChIKey of (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JSRMIPYRANCCBM-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-9-14(2)11-16(10-13)18(23)21-7-3-5-15(12-21)19(24)22-8-4-6-17(22)20(25)26/h9-11,15,17H,3-8,12H2,1-2H3,(H,25,26)/t15?,17-/m0/s1.
What are the key properties of (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).