tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate

C13H25FN2O2 — CID 115048626

IUPACtert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CF)CCN)C1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)16-7-5-11(9-16)10(8-14)4-6-15/h10-11H,4-9,15H2,1-3H3
InChIKeyZMXXLGNUSJFWBB-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 115048626) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate
PubChem CID115048626
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Nametert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CF)CCN)C1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)16-7-5-11(9-16)10(8-14)4-6-15/h10-11H,4-9,15H2,1-3H3
InChIKeyZMXXLGNUSJFWBB-UHFFFAOYSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-(3-amino-1-fluoropropyl)azetidine-1-carboxylate
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tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
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(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
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tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
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CID 107092558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate (CID 115048626) is tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CF)CCN)C1.
What is the InChIKey of tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZMXXLGNUSJFWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)16-7-5-11(9-16)10(8-14)4-6-15/h10-11H,4-9,15H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 260.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 115048626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).