tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C16H22FNO3 — CID 67374167

IUPACtert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-13(10-19)8-9-14(18)11-4-6-12(17)7-5-11/h4-7,13-14,19H,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyOCMYUGDACAQGCD-KGLIPLIRSA-N
MW295.35 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67374167) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID67374167
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-13(10-19)8-9-14(18)11-4-6-12(17)7-5-11/h4-7,13-14,19H,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyOCMYUGDACAQGCD-KGLIPLIRSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzyl-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3872332
[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
CID 127037249
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
3-(2-Fluoro-3-methylbenzyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72887301
(2S,3S)-1-t-Butyloxycarbonyl-3-hydroxy-2-phenylpiperidine
CID 10901890
cis-tert-Butyl 2-benzyl-3-hydroxypyrrolidine-1-carboxylate
CID 11129586
tert-Butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11140388
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-nonylpyrrolidine-1-carboxylate
CID 375617
(2S,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 92320369
methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 11310975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 67374167) is tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CO)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is OCMYUGDACAQGCD-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-13(10-19)8-9-14(18)11-4-6-12(17)7-5-11/h4-7,13-14,19H,8-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67374167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).