2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium

C28H35ClN2O3 — CID 46189831

IUPAC2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)[O-])n2C1.C[N+](C)(C)CCO
InChIInChI=1S/C23H22ClNO2.C5H14NO/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23;1-6(2,3)4-5-7/h3-11H,12-14H2,1-2H3,(H,26,27);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyFMTJEWMNEIHXRC-UHFFFAOYSA-M
MW483.05 g/mol
LogP4.04
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 46189831) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium
PubChem CID46189831
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)[O-])n2C1.C[N+](C)(C)CCO
InChIInChI=1S/C23H22ClNO2.C5H14NO/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23;1-6(2,3)4-5-7/h3-11H,12-14H2,1-2H3,(H,26,27);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyFMTJEWMNEIHXRC-UHFFFAOYSA-M
XLogP4.04
TPSA65.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.05
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid;2-hydroxyethyl(trimethyl)azanium
CID 67016397
2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 10341007
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-4-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxybutanoic acid
CID 155011819
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid
CID 71166695
2-[2-(4-methoxyphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 10362121
methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate
CID 59487806
ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate
CID 22500685
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid
CID 22500666
[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene
CID 142077908
5-ethyl-2,2-dimethyl-6-(4-methylphenyl)-7-phenyl-1,3-dihydropyrrolizine
CID 143398632
ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate
CID 10024393
2-[2-(1-benzofuran-6-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 45269638

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium (CID 46189831) is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)[O-])n2C1.C[N+](C)(C)CCO.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is FMTJEWMNEIHXRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22ClNO2.C5H14NO/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23;1-6(2,3)4-5-7/h3-11H,12-14H2,1-2H3,(H,26,27);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium?
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 483.05 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 46189831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).