[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium

C22H27N2O3+ — CID 2273222

IUPAC[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
SMILESCCCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-2-3-15-27-19-11-9-18(10-12-19)24-21(25)16-20(22(24)26)23-14-13-17-7-5-4-6-8-17/h4-12,20,23H,2-3,13-16H2,1H3/p+1/t20-/m0/s1
InChIKeyYVFDPNZYHNBBRX-FQEVSTJZSA-O
MW367.47 g/mol
LogP2.30
Rot. Bonds9

About [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium

[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium (PubChem CID 2273222) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
PubChem CID2273222
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
SMILESCCCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-2-3-15-27-19-11-9-18(10-12-19)24-21(25)16-20(22(24)26)23-14-13-17-7-5-4-6-8-17/h4-12,20,23H,2-3,13-16H2,1H3/p+1/t20-/m0/s1
InChIKeyYVFDPNZYHNBBRX-FQEVSTJZSA-O
XLogP2.30
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[(2R)-1-phenylpropan-2-yl]azanium
CID 2273374
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[(2S)-1-phenylpropan-2-yl]azanium
CID 2273370
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium
CID 3436791
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 7453507
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
CID 7057836
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7029981
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
The IUPAC name of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium (CID 2273222) is [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium.
What is the SMILES notation for [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
The canonical SMILES for [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium is CCCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccccc3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
The InChIKey is YVFDPNZYHNBBRX-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H26N2O3/c1-2-3-15-27-19-11-9-18(10-12-19)24-21(25)16-20(22(24)26)23-14-13-17-7-5-4-6-8-17/h4-12,20,23H,2-3,13-16H2,1H3/p+1/t20-/m0/s1.
What are the key properties of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium?
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium has a molecular weight of 367.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium is sourced from PubChem (CID 2273222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).