1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

C14H24FNO5 — CID 170649887

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCCO)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO5/c1-13(2,3)21-12(19)16-9-10(15)8-14(16,6-5-7-17)11(18)20-4/h10,17H,5-9H2,1-4H3/t10-,14-/m1/s1
InChIKeyKSEWNVZVDCHGFO-QMTHXVAHSA-N
MW305.35 g/mol
LogP1.65
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 170649887) has the molecular formula C14H24FNO5 and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID170649887
Molecular FormulaC14H24FNO5
Molecular Weight305.35 g/mol
Exact Mass305.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(CCCO)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO5/c1-13(2,3)21-12(19)16-9-10(15)8-14(16,6-5-7-17)11(18)20-4/h10,17H,5-9H2,1-4H3/t10-,14-/m1/s1
InChIKeyKSEWNVZVDCHGFO-QMTHXVAHSA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.65
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-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate (CID 170649887) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CCCO)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-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KSEWNVZVDCHGFO-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H24FNO5/c1-13(2,3)21-12(19)16-9-10(15)8-14(16,6-5-7-17)11(18)20-4/h10,17H,5-9H2,1-4H3/t10-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 305.35 g/mol, XLogP of 1.65, 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-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170649887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).