2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate

C17H19F2NO5 — CID 144703236

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(F)(F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO5/c1-16(2,3)25-15(23)20-12(9-17(18,19)14(20)22)13(21)24-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyQISKUUWOLWVVRG-LBPRGKRZSA-N
MW355.34 g/mol
LogP2.90
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 144703236) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID144703236
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(F)(F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO5/c1-16(2,3)25-15(23)20-12(9-17(18,19)14(20)22)13(21)24-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyQISKUUWOLWVVRG-LBPRGKRZSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
N-(Carbobenzyloxy)-DL-proline
CID 232388
Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-pyrrolidine-2-carboxylic acid
CID 13937817
(R)-2-(1-(benzyloxycarbonyl)-N-(2-fluoroacetyl)pyrrolidine-2-carboxamido)acetic acid
CID 44434247
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate (CID 144703236) is 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C(F)(F)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is QISKUUWOLWVVRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F2NO5/c1-16(2,3)25-15(23)20-12(9-17(18,19)14(20)22)13(21)24-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 355.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 144703236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).