tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate

C12H21F2NO4 — CID 99770638

IUPACtert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C[C@@H](O)CO)C(F)(F)C1
InChIInChI=1S/C12H21F2NO4/c1-11(2,3)19-10(18)15-5-8(4-9(17)6-16)12(13,14)7-15/h8-9,16-17H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyAISDOFJJFZGFGN-RKDXNWHRSA-N
MW281.30 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 99770638) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID99770638
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Nametert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C[C@@H](O)CO)C(F)(F)C1
InChIInChI=1S/C12H21F2NO4/c1-11(2,3)19-10(18)15-5-8(4-9(17)6-16)12(13,14)7-15/h8-9,16-17H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyAISDOFJJFZGFGN-RKDXNWHRSA-N
XLogP1.23
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate (CID 99770638) is tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C[C@@H](O)CO)C(F)(F)C1.
What is the InChIKey of tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is AISDOFJJFZGFGN-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-11(2,3)19-10(18)15-5-8(4-9(17)6-16)12(13,14)7-15/h8-9,16-17H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 281.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(2R)-2,3-dihydroxypropyl]-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 99770638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).