tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate

C10H18FNO2 — CID 157290499

IUPACtert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CNC[C@H]1F
InChIInChI=1S/C10H18FNO2/c1-10(2,3)14-9(13)4-7-5-12-6-8(7)11/h7-8,12H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyBATAEXGUUVOJFU-HTQZYQBOSA-N
MW203.26 g/mol
LogP1.28
Rot. Bonds2

About tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate

tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate (PubChem CID 157290499) has the molecular formula C10H18FNO2 and a molecular weight of 203.26 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate
PubChem CID157290499
Molecular FormulaC10H18FNO2
Molecular Weight203.26 g/mol
Exact Mass203.13
IUPAC Nametert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CNC[C@H]1F
InChIInChI=1S/C10H18FNO2/c1-10(2,3)14-9(13)4-7-5-12-6-8(7)11/h7-8,12H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyBATAEXGUUVOJFU-HTQZYQBOSA-N
XLogP1.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate (CID 157290499) is tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CNC[C@H]1F.
What is the InChIKey of tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate?
The InChIKey is BATAEXGUUVOJFU-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H18FNO2/c1-10(2,3)14-9(13)4-7-5-12-6-8(7)11/h7-8,12H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate?
tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate has a molecular weight of 203.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4S)-4-fluoropyrrolidin-3-yl]acetate is sourced from PubChem (CID 157290499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).