tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate

C16H19F2NO3 — CID 134367770

IUPACtert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)C[C@@H]1C=O
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-8-11(6-14(19)9-20)10-4-12(17)7-13(18)5-10/h4-5,7,9,11,14H,6,8H2,1-3H3/t11-,14+/m0/s1
InChIKeyZDBRMHHNVWQHIS-SMDDNHRTSA-N
MW311.33 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate (PubChem CID 134367770) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate
PubChem CID134367770
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nametert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)C[C@@H]1C=O
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-8-11(6-14(19)9-20)10-4-12(17)7-13(18)5-10/h4-5,7,9,11,14H,6,8H2,1-3H3/t11-,14+/m0/s1
InChIKeyZDBRMHHNVWQHIS-SMDDNHRTSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.26
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

Tert-butyl 3-benzyl-4-oxopyrrolidine-1-carboxylate
CID 58691803
tert-butyl (4R)-4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 52936217
(4S)-3-[4-(2,4-difluorophenyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238248
tert-butyl (4R)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 52936216
Tert-butyl 4-[difluoro-(4-fluorophenyl)methyl]-2-oxopyrrolidine-1-carboxylate
CID 146169703
(-)-(4R*,5R*)-5-formyl-1-methyl-4-phenylpyrrolidin-2-one
CID 13825985
cis-5-Formyl-1-methyl-4-phenylpyrrolidin-2-one
CID 13825986
(4S)-3-[(3R)-3-(4-fluorophenyl)butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11266350
tert-butyl (1S)-1-(3,5-difluorobenzyl)-2-oxoethylcarbamate
CID 12990141
(2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
CID 18646960
(2S,3R)-3-(2-fluorophenyl)-4,5-dioxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
CID 18646964
Ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate (CID 134367770) is tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)C[C@@H]1C=O.
What is the InChIKey of tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate?
The InChIKey is ZDBRMHHNVWQHIS-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-8-11(6-14(19)9-20)10-4-12(17)7-13(18)5-10/h4-5,7,9,11,14H,6,8H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134367770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).