methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate

C33H33FN2O4 — CID 166948149

IUPACmethyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate
SMILESCCc1cc(N2CC[C@@H](C(=O)OC)C2)cc(F)c1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C33H33FN2O4/c1-3-25-18-27(36-17-16-26(20-36)33(37)38-2)19-29(34)31(25)28-14-15-30(39-21-23-10-6-4-7-11-23)35-32(28)40-22-24-12-8-5-9-13-24/h4-15,18-19,26H,3,16-17,20-22H2,1-2H3/t26-/m1/s1
InChIKeyQPGYPJZLVBVDQJ-AREMUKBSSA-N
MW540.64 g/mol
LogP6.61
Rot. Bonds10

About methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate

methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate (PubChem CID 166948149) has the molecular formula C33H33FN2O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate
PubChem CID166948149
Molecular FormulaC33H33FN2O4
Molecular Weight540.64 g/mol
Exact Mass540.24
IUPAC Namemethyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate
SMILESCCc1cc(N2CC[C@@H](C(=O)OC)C2)cc(F)c1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C33H33FN2O4/c1-3-25-18-27(36-17-16-26(20-36)33(37)38-2)19-29(34)31(25)28-14-15-30(39-21-23-10-6-4-7-11-23)35-32(28)40-22-24-12-8-5-9-13-24/h4-15,18-19,26H,3,16-17,20-22H2,1-2H3/t26-/m1/s1
InChIKeyQPGYPJZLVBVDQJ-AREMUKBSSA-N
XLogP6.61
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate 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 methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate (CID 166948149) is methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate is CCc1cc(N2CC[C@@H](C(=O)OC)C2)cc(F)c1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate?
The InChIKey is QPGYPJZLVBVDQJ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H33FN2O4/c1-3-25-18-27(36-17-16-26(20-36)33(37)38-2)19-29(34)31(25)28-14-15-30(39-21-23-10-6-4-7-11-23)35-32(28)40-22-24-12-8-5-9-13-24/h4-15,18-19,26H,3,16-17,20-22H2,1-2H3/t26-/m1/s1.
What are the key properties of methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate?
methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-ethyl-5-fluorophenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 166948149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).