(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid

C22H29N3O5 — CID 94830864

IUPAC(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCCCCN1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)CC1=O
InChIInChI=1S/C22H29N3O5/c1-2-3-10-24-14-17(12-19(24)26)20(27)23-18-8-6-15(7-9-18)21(28)25-11-4-5-16(13-25)22(29)30/h6-9,16-17H,2-5,10-14H2,1H3,(H,23,27)(H,29,30)/t16-,17-/m1/s1
InChIKeyQDGNNNHGCSSQCO-IAGOWNOFSA-N
MW415.49 g/mol
LogP2.21
Rot. Bonds7

About (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid

(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid (PubChem CID 94830864) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
PubChem CID94830864
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCCCCN1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)CC1=O
InChIInChI=1S/C22H29N3O5/c1-2-3-10-24-14-17(12-19(24)26)20(27)23-18-8-6-15(7-9-18)21(28)25-11-4-5-16(13-25)22(29)30/h6-9,16-17H,2-5,10-14H2,1H3,(H,23,27)(H,29,30)/t16-,17-/m1/s1
InChIKeyQDGNNNHGCSSQCO-IAGOWNOFSA-N
XLogP2.21
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-butyl-5-oxo-N-[4-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 17018945
(3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 94830820
1-butyl-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153499
ethyl 1-[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]piperidine-4-carboxylate
CID 17153490
1-butyl-N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153454
(3R)-N-(4-acetylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398255
1-butyl-N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153436
1-butyl-N-[4-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153547
(3S)-N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398060
N-(4-bromophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082489
(3S)-1-butyl-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 27195496
N-[4-(butan-2-ylcarbamoyl)phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153541

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid (CID 94830864) is (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid is CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)CC1=O.
What is the InChIKey of (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is QDGNNNHGCSSQCO-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-2-3-10-24-14-17(12-19(24)26)20(27)23-18-8-6-15(7-9-18)21(28)25-11-4-5-16(13-25)22(29)30/h6-9,16-17H,2-5,10-14H2,1H3,(H,23,27)(H,29,30)/t16-,17-/m1/s1.
What are the key properties of (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 94830864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).