tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate

C14H19BrN2O2 — CID 124704146

IUPACtert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(Br)cn2)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-10(9-17)12-5-4-11(15)8-16-12/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeyIKDCHXFQDHVHOK-JTQLQIEISA-N
MW327.22 g/mol
LogP3.57
Rot. Bonds1

About tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 124704146) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID124704146
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nametert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(Br)cn2)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-10(9-17)12-5-4-11(15)8-16-12/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeyIKDCHXFQDHVHOK-JTQLQIEISA-N
XLogP3.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;oxalic acid
CID 74892502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate (CID 124704146) is tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(Br)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is IKDCHXFQDHVHOK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-10(9-17)12-5-4-11(15)8-16-12/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124704146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).