tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate

C16H20BrFN2O3 — CID 157121444

IUPACtert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1
InChIInChI=1S/C16H20BrFN2O3/c1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11/h4-6,10,12H,7-9H2,1-3H3/t10-,12+/m1/s1
InChIKeyZMYWZAWKJMZVDB-PWSUYJOCSA-N
MW387.25 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 157121444) has the molecular formula C16H20BrFN2O3 and a molecular weight of 387.25 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID157121444
Molecular FormulaC16H20BrFN2O3
Molecular Weight387.25 g/mol
Exact Mass386.06
IUPAC Nametert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1
InChIInChI=1S/C16H20BrFN2O3/c1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11/h4-6,10,12H,7-9H2,1-3H3/t10-,12+/m1/s1
InChIKeyZMYWZAWKJMZVDB-PWSUYJOCSA-N
XLogP3.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
CID 157477897
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
tert-butyl (3aS,4R,6aR)-4-[(6-bromo-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89285234
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate (CID 157121444) is tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZMYWZAWKJMZVDB-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H20BrFN2O3/c1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11/h4-6,10,12H,7-9H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 387.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 157121444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).