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

C16H22FNO3 — CID 177390217

IUPACtert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2F)C[C@H]1CO
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-9-11(8-12(18)10-19)13-6-4-5-7-14(13)17/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyAMQXHRSCBDIDAF-NEPJUHHUSA-N
MW295.35 g/mol
LogP2.91
Rot. Bonds2

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

tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 177390217) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID177390217
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2F)C[C@H]1CO
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-9-11(8-12(18)10-19)13-6-4-5-7-14(13)17/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyAMQXHRSCBDIDAF-NEPJUHHUSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
tert-butyl 4-(6-amino-3-pyridinyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 118045667
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 175438699
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 177390217) is tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccccc2F)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is AMQXHRSCBDIDAF-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-9-11(8-12(18)10-19)13-6-4-5-7-14(13)17/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177390217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).