tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate

C13H18FN3O3 — CID 170257850

IUPACtert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](n2cc(C=O)cn2)C1
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)16-6-10(14)11(7-16)17-5-9(8-18)4-15-17/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyQIBMNHDAYNWDOV-GHMZBOCLSA-N
MW283.30 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 170257850) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID170257850
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](n2cc(C=O)cn2)C1
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)16-6-10(14)11(7-16)17-5-9(8-18)4-15-17/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyQIBMNHDAYNWDOV-GHMZBOCLSA-N
XLogP1.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-3-(3-amino-5-tert-butylpyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 164560307
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 135344348
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 178043156
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl 5-(4-iodopyrazol-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77248319
tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
CID 166922788
tert-butyl 3-[4-(4-fluoro-6-methyl-3-pyridinyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 169247288
tert-butyl 3-[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 172907076
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate (CID 170257850) is tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@H](n2cc(C=O)cn2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is QIBMNHDAYNWDOV-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-13(2,3)20-12(19)16-6-10(14)11(7-16)17-5-9(8-18)4-15-17/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-(4-formylpyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170257850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).