4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid

C21H26N2O3 — CID 97196981

IUPAC4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCCn1c(C)cc(C(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)c1C
InChIInChI=1S/C21H26N2O3/c1-4-23-14(2)12-19(15(23)3)20(24)22-11-5-6-18(13-22)16-7-9-17(10-8-16)21(25)26/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyDQIAXICRVMKUMB-SFHVURJKSA-N
MW354.45 g/mol
LogP3.84
Rot. Bonds4

About 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid

4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97196981) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97196981
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCCn1c(C)cc(C(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)c1C
InChIInChI=1S/C21H26N2O3/c1-4-23-14(2)12-19(15(23)3)20(24)22-11-5-6-18(13-22)16-7-9-17(10-8-16)21(25)26/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyDQIAXICRVMKUMB-SFHVURJKSA-N
XLogP3.84
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

1-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
CID 70770080
4-[(3R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205329
4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205330
4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56915433
4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97193909
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023367
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
(4-aminopiperidin-1-yl)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119375051
[4-(aminomethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119423503
4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72904029
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid (CID 97196981) is 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid is CCn1c(C)cc(C(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)c1C.
What is the InChIKey of 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is DQIAXICRVMKUMB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-23-14(2)12-19(15(23)3)20(24)22-11-5-6-18(13-22)16-7-9-17(10-8-16)21(25)26/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid?
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97196981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).