(2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate

C18H24N2O5 — CID 139445196

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate
SMILESCC(=O)C1=CCC[C@H]2CCC1N2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H24N2O5/c1-12(21)14-5-2-4-13-7-8-15(14)19(13)11-3-6-18(24)25-20-16(22)9-10-17(20)23/h5,13,15H,2-4,6-11H2,1H3/t13-,15?/m0/s1
InChIKeySJEHLTCYTPBIKM-CFMCSPIPSA-N
MW348.40 g/mol
LogP1.52
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate (PubChem CID 139445196) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate
PubChem CID139445196
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate
SMILESCC(=O)C1=CCC[C@H]2CCC1N2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H24N2O5/c1-12(21)14-5-2-4-13-7-8-15(14)19(13)11-3-6-18(24)25-20-16(22)9-10-17(20)23/h5,13,15H,2-4,6-11H2,1H3/t13-,15?/m0/s1
InChIKeySJEHLTCYTPBIKM-CFMCSPIPSA-N
XLogP1.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 6-(2,6-dimethylpiperidin-1-yl)-5-oxohexanoate
CID 59392275
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium
CID 177070574
(2,5-dioxopyrrolidin-1-yl) 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
CID 146215567
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one
CID 167636990
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate (CID 139445196) is (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate is CC(=O)C1=CCC[C@H]2CCC1N2CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate?
The InChIKey is SJEHLTCYTPBIKM-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-12(21)14-5-2-4-13-7-8-15(14)19(13)11-3-6-18(24)25-20-16(22)9-10-17(20)23/h5,13,15H,2-4,6-11H2,1H3/t13-,15?/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate has a molecular weight of 348.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-en-9-yl]butanoate is sourced from PubChem (CID 139445196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).