1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione

C26H42N2O3 — CID 157058851

IUPAC1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione
SMILESC=C1C=CC(=O)N1CCCCCC(=O)CCCCCCC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C26H42N2O3/c1-21-15-16-25(31)28(21)18-11-7-9-13-23(29)12-8-5-6-10-14-24(30)27-19-17-22(20-27)26(2,3)4/h15-16,22H,1,5-14,17-20H2,2-4H3
InChIKeyOPTYJZIJDAACIT-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.26
Rot. Bonds13

About 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione

1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione (PubChem CID 157058851) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione
PubChem CID157058851
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione
SMILESC=C1C=CC(=O)N1CCCCCC(=O)CCCCCCC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C26H42N2O3/c1-21-15-16-25(31)28(21)18-11-7-9-13-23(29)12-8-5-6-10-14-24(30)27-19-17-22(20-27)26(2,3)4/h15-16,22H,1,5-14,17-20H2,2-4H3
InChIKeyOPTYJZIJDAACIT-UHFFFAOYSA-N
XLogP5.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3R)-3-tert-butylpyrrolidin-1-yl]-3-oxopropyl]-5-methylidenepyrrol-2-one
CID 134402025
3-tert-butyl-1-[6-[(3R)-3-tert-butylpyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2,5-dione
CID 134402052
3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione
CID 134402061
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
1-[6-oxo-6-[(3R)-3-propan-2-ylpyrrolidin-1-yl]hexyl]pyrrole-2,5-dione
CID 134403317
1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107034817
6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 121327411
4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 113417042
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
1-(3-tert-butylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 113417353
3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
CID 134403475
3-tert-butyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-1-carboxamide;1-[13-(3-tert-butylpyrrolidin-1-yl)-6,13-dioxotridecyl]pyrrole-2,5-dione;1-(3-tert-butylpyrrolidin-1-yl)-8-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexyl]octane-1,8-dione;1-[2-[2-[2-[2-[3-(3-tert-butylpyrrolidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylidenepyrrol-2-one;1-[[1-[2-[2-[2-[2-[3-(3-tert-butylpyrrolidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-5-methylidenepyrrol-2-one;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate
CID 162164208

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione?
The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione (CID 157058851) is 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione is C=C1C=CC(=O)N1CCCCCC(=O)CCCCCCC(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione?
The InChIKey is OPTYJZIJDAACIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-21-15-16-25(31)28(21)18-11-7-9-13-23(29)12-8-5-6-10-14-24(30)27-19-17-22(20-27)26(2,3)4/h15-16,22H,1,5-14,17-20H2,2-4H3.
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione?
1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione has a molecular weight of 430.63 g/mol, XLogP of 5.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione is sourced from PubChem (CID 157058851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).