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

C19H27FN2O4 — CID 58253478

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](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-RCBQFDQVSA-N
MW366.43 g/mol
LogP3.03
Rot. Bonds4

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

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 58253478) 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 (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
PubChem CID58253478
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](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-RCBQFDQVSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate (CID 58253478) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](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 (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JOIAEXVSXQAUQJ-RCBQFDQVSA-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 (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-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 (2S,4S)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58253478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).