1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate

C19H27FN2O4 — CID 70322464

IUPAC1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(N[C@@H](C)c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O4/c1-12(13-6-8-14(20)9-7-13)21-15-10-16(17(23)25-5)22(11-15)18(24)26-19(2,3)4/h6-9,12,15-16,21H,10-11H2,1-5H3/t12-,15?,16?/m0/s1
InChIKeyJOIAEXVSXQAUQJ-JQRITLKVSA-N
MW366.43 g/mol
LogP3.03
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 70322464) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
PubChem CID70322464
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(N[C@@H](C)c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O4/c1-12(13-6-8-14(20)9-7-13)21-15-10-16(17(23)25-5)22(11-15)18(24)26-19(2,3)4/h6-9,12,15-16,21H,10-11H2,1-5H3/t12-,15?,16?/m0/s1
InChIKeyJOIAEXVSXQAUQJ-JQRITLKVSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]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-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate (CID 70322464) is 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(N[C@@H](C)c2ccc(F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JOIAEXVSXQAUQJ-JQRITLKVSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-12(13-6-8-14(20)9-7-13)21-15-10-16(17(23)25-5)22(11-15)18(24)26-19(2,3)4/h6-9,12,15-16,21H,10-11H2,1-5H3/t12-,15?,16?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 366.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70322464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).