(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C21H28N2O4 — CID 120952489

IUPAC(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)C2)c1
InChIInChI=1S/C21H28N2O4/c1-13-7-14(2)9-17(8-13)20(25)22-6-4-5-16(11-22)19(24)23-10-15(3)18(12-23)21(26)27/h7-9,15-16,18H,4-6,10-12H2,1-3H3,(H,26,27)/t15-,16?,18-/m1/s1
InChIKeyWBVAISQJEIIFNL-IFJNFQAOSA-N
MW372.47 g/mol
LogP2.33
Rot. Bonds3

About (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952489) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952489
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)C2)c1
InChIInChI=1S/C21H28N2O4/c1-13-7-14(2)9-17(8-13)20(25)22-6-4-5-16(11-22)19(24)23-10-15(3)18(12-23)21(26)27/h7-9,15-16,18H,4-6,10-12H2,1-3H3,(H,26,27)/t15-,16?,18-/m1/s1
InChIKeyWBVAISQJEIIFNL-IFJNFQAOSA-N
XLogP2.33
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365375
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55792197
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982
1-(cyclobutanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721542
(3R)-N-cyclooctyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082784
N-cyclopropyl-2-[4-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide
CID 55789986
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
(4-chloro-3-methylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone
CID 114683018
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
CID 104853374

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952489) is (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)C2)c1.
What is the InChIKey of (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WBVAISQJEIIFNL-IFJNFQAOSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-7-14(2)9-17(8-13)20(25)22-6-4-5-16(11-22)19(24)23-10-15(3)18(12-23)21(26)27/h7-9,15-16,18H,4-6,10-12H2,1-3H3,(H,26,27)/t15-,16?,18-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).