1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate

C16H26FNO5 — CID 169315439

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CC2(CO)CC2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5/c1-14(2,3)23-13(21)18-8-11(17)7-16(18,12(20)22-4)9-15(10-19)5-6-15/h11,19H,5-10H2,1-4H3/t11-,16+/m1/s1
InChIKeyCHELTDBLQTWEIB-BZNIZROVSA-N
MW331.38 g/mol
LogP2.04
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 169315439) has the molecular formula C16H26FNO5 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID169315439
Molecular FormulaC16H26FNO5
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CC2(CO)CC2)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26FNO5/c1-14(2,3)23-13(21)18-8-11(17)7-16(18,12(20)22-4)9-15(10-19)5-6-15/h11,19H,5-10H2,1-4H3/t11-,16+/m1/s1
InChIKeyCHELTDBLQTWEIB-BZNIZROVSA-N
XLogP2.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.04
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 (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate (CID 169315439) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CC2(CO)CC2)C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is CHELTDBLQTWEIB-BZNIZROVSA-N. The full InChI is InChI=1S/C16H26FNO5/c1-14(2,3)23-13(21)18-8-11(17)7-16(18,12(20)22-4)9-15(10-19)5-6-15/h11,19H,5-10H2,1-4H3/t11-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 331.38 g/mol, XLogP of 2.04, 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 (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169315439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).