ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate

C25H26ClNO2 — CID 10024393

IUPACethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccccc2Cl)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C25H26ClNO2/c1-4-29-22(28)14-20-24(18-12-8-9-13-19(18)26)23(17-10-6-5-7-11-17)21-15-25(2,3)16-27(20)21/h5-13H,4,14-16H2,1-3H3
InChIKeyZIPJLZOWWBRMJP-UHFFFAOYSA-N
MW407.94 g/mol
LogP6.16
Rot. Bonds5

About ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate

ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate (PubChem CID 10024393) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate
PubChem CID10024393
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Nameethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccccc2Cl)c(-c2ccccc2)c2n1CC(C)(C)C2
InChIInChI=1S/C25H26ClNO2/c1-4-29-22(28)14-20-24(18-12-8-9-13-19(18)26)23(17-10-6-5-7-11-17)21-15-25(2,3)16-27(20)21/h5-13H,4,14-16H2,1-3H3
InChIKeyZIPJLZOWWBRMJP-UHFFFAOYSA-N
XLogP6.16
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetate
CID 22500685
2-[2-(4-methoxyphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 10362121
5-ethyl-2,2-dimethyl-6-(4-methylphenyl)-7-phenyl-1,3-dihydropyrrolizine
CID 143398632
methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate
CID 59487806
[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoethyl] propanoate
CID 51351542
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-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid
CID 71166695
2-[2-(1-benzofuran-6-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
CID 45269638
[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl] carbonochloridate;ethene
CID 142077908
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid
CID 22500666
ethyl 2-(4-chloro-6-oxo-5-phenylpyridazin-1-yl)acetate
CID 162727287
ethyl 2-(4-phenylphenyl)acetate;2-(2-phenylphenyl)acetic acid
CID 70442423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate (CID 10024393) is ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate is CCOC(=O)Cc1c(-c2ccccc2Cl)c(-c2ccccc2)c2n1CC(C)(C)C2.
What is the InChIKey of ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate?
The InChIKey is ZIPJLZOWWBRMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2/c1-4-29-22(28)14-20-24(18-12-8-9-13-19(18)26)23(17-10-6-5-7-11-17)21-15-25(2,3)16-27(20)21/h5-13H,4,14-16H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate?
ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate has a molecular weight of 407.94 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate is sourced from PubChem (CID 10024393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).