1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C21H31N3O2 — CID 17081187

IUPAC1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(N2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1C
InChIInChI=1S/C21H31N3O2/c1-15-7-6-8-18(16(15)2)22-9-11-23(12-10-22)20(26)17-13-19(25)24(14-17)21(3,4)5/h6-8,17H,9-14H2,1-5H3
InChIKeySHXJHLNMKDSCHJ-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.60
Rot. Bonds2

About 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 17081187) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID17081187
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(N2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1C
InChIInChI=1S/C21H31N3O2/c1-15-7-6-8-18(16(15)2)22-9-11-23(12-10-22)20(26)17-13-19(25)24(14-17)21(3,4)5/h6-8,17H,9-14H2,1-5H3
InChIKeySHXJHLNMKDSCHJ-UHFFFAOYSA-N
XLogP2.60
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552
1-tert-butyl-4-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535415
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17310631
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 113190158
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119136682
1-tert-butyl-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 70720048
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549336

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 17081187) is 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one is Cc1cccc(N2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)c1C.
What is the InChIKey of 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is SHXJHLNMKDSCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15-7-6-8-18(16(15)2)22-9-11-23(12-10-22)20(26)17-13-19(25)24(14-17)21(3,4)5/h6-8,17H,9-14H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 17081187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).