tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate

C14H19BrN2O4S — CID 90314726

IUPACtert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ncccc2Br)C1
InChIInChI=1S/C14H19BrN2O4S/c1-14(2,3)21-13(18)17-8-6-10(9-17)22(19,20)12-11(15)5-4-7-16-12/h4-5,7,10H,6,8-9H2,1-3H3
InChIKeyYVJJOJHNNYNBIA-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate (PubChem CID 90314726) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate
PubChem CID90314726
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Nametert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ncccc2Br)C1
InChIInChI=1S/C14H19BrN2O4S/c1-14(2,3)21-13(18)17-8-6-10(9-17)22(19,20)12-11(15)5-4-7-16-12/h4-5,7,10H,6,8-9H2,1-3H3
InChIKeyYVJJOJHNNYNBIA-UHFFFAOYSA-N
XLogP2.63
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate (CID 90314726) is tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ncccc2Br)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate?
The InChIKey is YVJJOJHNNYNBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-14(2,3)21-13(18)17-8-6-10(9-17)22(19,20)12-11(15)5-4-7-16-12/h4-5,7,10H,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate has a molecular weight of 391.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-2-pyridinyl)sulfonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90314726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).