3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one

C21H36N2O2 — CID 134403418

IUPAC3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one
SMILESC=C1CC(C(C)(C)C)C(=O)N1CCCCCCC(=O)N1CC[C@H](C)C1
InChIInChI=1S/C21H36N2O2/c1-16-11-13-22(15-16)19(24)10-8-6-7-9-12-23-17(2)14-18(20(23)25)21(3,4)5/h16,18H,2,6-15H2,1,3-5H3/t16-,18?/m0/s1
InChIKeyUAJQFMPSKPSOMB-ATNAJCNCSA-N
MW348.53 g/mol
LogP4.21
Rot. Bonds7

About 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one

3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one (PubChem CID 134403418) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one
PubChem CID134403418
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one
SMILESC=C1CC(C(C)(C)C)C(=O)N1CCCCCCC(=O)N1CC[C@H](C)C1
InChIInChI=1S/C21H36N2O2/c1-16-11-13-22(15-16)19(24)10-8-6-7-9-12-23-17(2)14-18(20(23)25)21(3,4)5/h16,18H,2,6-15H2,1,3-5H3/t16-,18?/m0/s1
InChIKeyUAJQFMPSKPSOMB-ATNAJCNCSA-N
XLogP4.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-dipyrrolidin-1-ylheptane-1,7-dione
CID 101105681
2-(4,7-Dimethyl-6-methylideneoct-1-en-2-yl)-2-azaspiro[4.5]decan-3-one
CID 67135792
2-(4-Methyl-6-methylidenenon-1-en-2-yl)-2-azaspiro[4.5]decan-3-one
CID 67135885
4-Butyl-1-ethenylpyrrolidin-2-one;3-ethenyl-1-ethylpyrrolidin-2-one
CID 67831116
1-Methyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one
CID 126589429
(3R,4S,5S)-3-ethyl-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]-1-pyrrolidin-1-ylheptan-1-one
CID 132172407
3-Tert-butyl-1-[6-(3-tert-butylazetidin-1-yl)hept-6-enyl]pyrrolidine-2,5-dione
CID 132222658
3-Tert-butyl-1-[6-(3-tert-butylpyrrolidin-1-yl)hept-6-enyl]pyrrolidine-2,5-dione
CID 132222690
3-tert-butyl-5-methylidene-1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]pyrrolidin-2-one
CID 134403327
1-[6-[3-(2-Methylpentan-2-yl)pyrrolidin-1-yl]hept-6-enyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 134403479
1-Butyl-3-(3-methylhexan-3-yl)-5-methylidenepyrrolidin-2-one
CID 139456062
1-Ethyl-5-methylidene-3-(3-methylpentan-3-yl)pyrrolidin-2-one
CID 156037904

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one?
The IUPAC name of 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one (CID 134403418) is 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one.
What is the SMILES notation for 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one?
The canonical SMILES for 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one is C=C1CC(C(C)(C)C)C(=O)N1CCCCCCC(=O)N1CC[C@H](C)C1.
What is the InChIKey of 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one?
The InChIKey is UAJQFMPSKPSOMB-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-16-11-13-22(15-16)19(24)10-8-6-7-9-12-23-17(2)14-18(20(23)25)21(3,4)5/h16,18H,2,6-15H2,1,3-5H3/t16-,18?/m0/s1.
What are the key properties of 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one?
3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one has a molecular weight of 348.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methylidene-1-[7-[(3S)-3-methylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidin-2-one is sourced from PubChem (CID 134403418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).