tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate

C9H17FN2O2 — CID 22867687

IUPACtert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNC[C@H]1F
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyBZSDDSIFAGBZLT-RQJHMYQMSA-N
MW204.24 g/mol
LogP0.82
Rot. Bonds1

About tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 22867687) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID22867687
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Nametert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNC[C@H]1F
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyBZSDDSIFAGBZLT-RQJHMYQMSA-N
XLogP0.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate (CID 22867687) is tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CNC[C@H]1F.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is BZSDDSIFAGBZLT-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 204.24 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 22867687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).