tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

C13H24FNO3 — CID 115048842

IUPACtert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(F)CC1CN(C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C13H24FNO3/c1-9(14)5-10-6-15(7-11(10)8-16)12(17)18-13(2,3)4/h9-11,16H,5-8H2,1-4H3
InChIKeyYIGRKTWZHZNPBG-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 115048842) has the molecular formula C13H24FNO3 and a molecular weight of 261.34 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID115048842
Molecular FormulaC13H24FNO3
Molecular Weight261.34 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(F)CC1CN(C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C13H24FNO3/c1-9(14)5-10-6-15(7-11(10)8-16)12(17)18-13(2,3)4/h9-11,16H,5-8H2,1-4H3
InChIKeyYIGRKTWZHZNPBG-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3S)-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 29942053
rac-tert-butyl (3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 56604180
1-Boc-3-fluoro-3-(hydroxymethyl)pyrrolidine
CID 71741549
rac-tert-butyl (3R,4S)-3-hydroxy-4-(propan-2-yl)pyrrolidine-1-carboxylate
CID 131547096
Tert-butyl 4-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389093
Tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 49760530
rac-tert-butyl (3R,4R)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 97289458
Tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
CID 105484696
Tert-butyl 8-(hydroxymethyl)-5-azaspiro[3.4]octane-5-carboxylate
CID 165769199
Tert-butyl 3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53404019
tert-butyl (2R,4S)-4-fluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 58778454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 115048842) is tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(F)CC1CN(C(=O)OC(C)(C)C)CC1CO.
What is the InChIKey of tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is YIGRKTWZHZNPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO3/c1-9(14)5-10-6-15(7-11(10)8-16)12(17)18-13(2,3)4/h9-11,16H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 261.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 115048842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).