tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate

C16H20FNO3 — CID 118100729

IUPACtert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-9-8-13(14(18)10-19)11-4-6-12(17)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyLMLDHQLNASRFLE-UONOGXRCSA-N
MW293.34 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate (PubChem CID 118100729) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate
PubChem CID118100729
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-9-8-13(14(18)10-19)11-4-6-12(17)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyLMLDHQLNASRFLE-UONOGXRCSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, (2-(2-formyl-1-pyrrolidinyl)-2-oxo-1-(phenylmethyl)ethyl)-, 1,1-dimethylethyl ester, (S-(R*,R*))-
CID 3063136
tert-butyl (2R)-2-benzoylpyrrolidine-1-carboxylate
CID 121552609
tert-butyl (2S)-2-benzoylpyrrolidine-1-carboxylate
CID 13863568
Tert-butyl 3-benzyl-4-oxopyrrolidine-1-carboxylate
CID 58691803
tert-butyl N-(1-(3-fluorophenyl)-3-oxopropan-2-yl)carbamate
CID 84729841
tert-butyl 1-formyl-2,3-dihydro-1H-isoindole-2-carboxylate
CID 87792880
1-(2-Acetylpyrrolidin-1-yl)-2-methyl-3-phenyl-propan-1-one
CID 49770723
Tert-butyl 2-benzoylpyrrolidine-1-carboxylate
CID 11780763
Tert-butyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 46911902
tert-butyl (4R)-4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 52936217
tert-butyl 2-benzyl-3-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 76190438
(4S)-3-[4-(2,4-difluorophenyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate (CID 118100729) is tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H]1C=O.
What is the InChIKey of tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate?
The InChIKey is LMLDHQLNASRFLE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-9-8-13(14(18)10-19)11-4-6-12(17)7-5-11/h4-7,10,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118100729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).