1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C26H32FNO5 — CID 138487603

IUPAC1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(COCc2ccccc2)CC[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32FNO5/c1-5-32-23(29)26(18-31-17-19-10-7-6-8-11-19)15-14-22(20-12-9-13-21(27)16-20)28(26)24(30)33-25(2,3)4/h6-13,16,22H,5,14-15,17-18H2,1-4H3/t22-,26-/m0/s1
InChIKeyJSNBLPNLIPHPOF-NVQXNPDNSA-N
MW457.54 g/mol
LogP5.42
Rot. Bonds7

About 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 138487603) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID138487603
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(COCc2ccccc2)CC[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32FNO5/c1-5-32-23(29)26(18-31-17-19-10-7-6-8-11-19)15-14-22(20-12-9-13-21(27)16-20)28(26)24(30)33-25(2,3)4/h6-13,16,22H,5,14-15,17-18H2,1-4H3/t22-,26-/m0/s1
InChIKeyJSNBLPNLIPHPOF-NVQXNPDNSA-N
XLogP5.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate 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 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 138487603) is 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1(COCc2ccccc2)CC[C@@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JSNBLPNLIPHPOF-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-5-32-23(29)26(18-31-17-19-10-7-6-8-11-19)15-14-22(20-12-9-13-21(27)16-20)28(26)24(30)33-25(2,3)4/h6-13,16,22H,5,14-15,17-18H2,1-4H3/t22-,26-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 457.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 138487603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).