ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate

C14H25FN2O4 — CID 155724896

IUPACditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N)[C@](F)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25FN2O4/c1-12(2,3)20-10(18)14(15)8-17(7-9(14)16)11(19)21-13(4,5)6/h9H,7-8,16H2,1-6H3/t9-,14-/m0/s1
InChIKeyRQGGSKORHASCHX-XPTSAGLGSA-N
MW304.36 g/mol
LogP1.61
Rot. Bonds1

About ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate

ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate (PubChem CID 155724896) has the molecular formula C14H25FN2O4 and a molecular weight of 304.36 g/mol. Its IUPAC name is ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate
PubChem CID155724896
Molecular FormulaC14H25FN2O4
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Nameditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N)[C@](F)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25FN2O4/c1-12(2,3)20-10(18)14(15)8-17(7-9(14)16)11(19)21-13(4,5)6/h9H,7-8,16H2,1-6H3/t9-,14-/m0/s1
InChIKeyRQGGSKORHASCHX-XPTSAGLGSA-N
XLogP1.61
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate (CID 155724896) is ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](N)[C@](F)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate?
The InChIKey is RQGGSKORHASCHX-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H25FN2O4/c1-12(2,3)20-10(18)14(15)8-17(7-9(14)16)11(19)21-13(4,5)6/h9H,7-8,16H2,1-6H3/t9-,14-/m0/s1.
What are the key properties of ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate?
ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate has a molecular weight of 304.36 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S,4S)-4-amino-3-fluoropyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 155724896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).