tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate

C9H17FN2O2 — CID 45489886

IUPACtert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](N)C1
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7+/m1/s1
InChIKeyDXQXHFOCKKIWJL-RQJHMYQMSA-N
MW204.24 g/mol
LogP0.90
Rot. Bonds

About tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate (PubChem CID 45489886) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate
PubChem CID45489886
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Nametert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](N)C1
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7+/m1/s1
InChIKeyDXQXHFOCKKIWJL-RQJHMYQMSA-N
XLogP0.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-tert-Butoxycarbonyl-N-methylamino)pyrrolidine
CID 2761404
(3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidine
CID 1514396
tert-butyl [(3S)-1-cyanopyrrolidin-3-yl]carbamate
CID 59028747
(+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine
CID 2756484
(R)-(+)-1-Boc-3-aminopyrrolidine
CID 854070
(3R)-(+)-3-(tert-Butoxycarbonylamino)pyrrolidine
CID 1514397
tert-butyl N-(pyrrolidin-3-yl)carbamate
CID 2757234
tert-Butyl (R)-(1-cyanopyrrolidin-3-yl)carbamate
CID 70695553
tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
CID 854071
tert-Butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 1512533
tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 1512534
1-Boc-3-aminopyrrolidine
CID 2756370

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate (CID 45489886) is tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](N)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is DXQXHFOCKKIWJL-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 204.24 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 45489886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).