ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol

C76H83BrN6O11 — CID 167542012

IUPACethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol
SMILESCCOC(=O)CBr.CCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3OCCO)C2)nc1
InChIInChI=1S/C26H28N2O4.C24H26N2O3.C22H22N2O2.C4H7BrO2/c1-3-30-26(29)18-31-24-15-21(20-7-5-4-6-8-20)10-11-23(24)28-14-13-22(17-28)32-25-12-9-19(2)16-27-25;1-18-7-10-24(25-16-18)29-21-11-12-26(17-21)22-9-8-20(15-23(22)28-14-13-27)19-5-3-2-4-6-19;1-16-7-10-22(23-14-16)26-19-11-12-24(15-19)20-9-8-18(13-21(20)25)17-5-3-2-4-6-17;1-2-7-4(6)3-5/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3;2-10,15-16,21,27H,11-14,17H2,1H3;2-10,13-14,19,25H,11-12,15H2,1H3;2-3H2,1H3/t22-;21-;19-;/m111./s1
InChIKeyBHVSYBAVQJJAKP-VRGBEZNVSA-N
MW1336.43 g/mol
LogP14.11
Rot. Bonds21

About ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol

ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol (PubChem CID 167542012) has the molecular formula C76H83BrN6O11 and a molecular weight of 1336.43 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol.

Molecular Properties

Compound Nameethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol
PubChem CID167542012
Molecular FormulaC76H83BrN6O11
Molecular Weight1336.43 g/mol
Exact Mass1334.53
IUPAC Nameethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol
SMILESCCOC(=O)CBr.CCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3OCCO)C2)nc1
InChIInChI=1S/C26H28N2O4.C24H26N2O3.C22H22N2O2.C4H7BrO2/c1-3-30-26(29)18-31-24-15-21(20-7-5-4-6-8-20)10-11-23(24)28-14-13-22(17-28)32-25-12-9-19(2)16-27-25;1-18-7-10-24(25-16-18)29-21-11-12-26(17-21)22-9-8-20(15-23(22)28-14-13-27)19-5-3-2-4-6-19;1-16-7-10-22(23-14-16)26-19-11-12-24(15-19)20-9-8-18(13-21(20)25)17-5-3-2-4-6-17;1-2-7-4(6)3-5/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3;2-10,15-16,21,27H,11-14,17H2,1H3;2-10,13-14,19,25H,11-12,15H2,1H3;2-3H2,1H3/t22-;21-;19-;/m111./s1
InChIKeyBHVSYBAVQJJAKP-VRGBEZNVSA-N
XLogP14.11
TPSA187.60 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.43
LogP ≤ 514.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
The IUPAC name of ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol (CID 167542012) is ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol.
What is the SMILES notation for ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
The canonical SMILES for ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol is CCOC(=O)CBr.CCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3OCCO)C2)nc1.
What is the InChIKey of ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
The InChIKey is BHVSYBAVQJJAKP-VRGBEZNVSA-N. The full InChI is InChI=1S/C26H28N2O4.C24H26N2O3.C22H22N2O2.C4H7BrO2/c1-3-30-26(29)18-31-24-15-21(20-7-5-4-6-8-20)10-11-23(24)28-14-13-22(17-28)32-25-12-9-19(2)16-27-25;1-18-7-10-24(25-16-18)29-21-11-12-26(17-21)22-9-8-20(15-23(22)28-14-13-27)19-5-3-2-4-6-19;1-16-7-10-22(23-14-16)26-19-11-12-24(15-19)20-9-8-18(13-21(20)25)17-5-3-2-4-6-17;1-2-7-4(6)3-5/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3;2-10,15-16,21,27H,11-14,17H2,1H3;2-10,13-14,19,25H,11-12,15H2,1H3;2-3H2,1H3/t22-;21-;19-;/m111./s1.
What are the key properties of ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol has a molecular weight of 1336.43 g/mol, XLogP of 14.11, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromoacetate;ethyl 2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenol;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol is sourced from PubChem (CID 167542012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).