tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate

C16H19BrN2O3 — CID 18396225

IUPACtert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc2nc(Br)ccc2o1
InChIInChI=1S/C16H19BrN2O3/c1-16(2,3)22-15(20)19-8-4-5-11(19)13-9-10-12(21-13)6-7-14(17)18-10/h6-7,9,11H,4-5,8H2,1-3H3/t11-/m0/s1
InChIKeyOFIQZNCKDWJOJR-NSHDSACASA-N
MW367.24 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 18396225) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
PubChem CID18396225
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Nametert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc2nc(Br)ccc2o1
InChIInChI=1S/C16H19BrN2O3/c1-16(2,3)22-15(20)19-8-4-5-11(19)13-9-10-12(21-13)6-7-14(17)18-10/h6-7,9,11H,4-5,8H2,1-3H3/t11-/m0/s1
InChIKeyOFIQZNCKDWJOJR-NSHDSACASA-N
XLogP4.66
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.66
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 2-(5,6-dichlorofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 19597587
tert-butyl 2-furo[3,2-c]pyridin-2-ylpyrrolidine-1-carboxylate
CID 19597717
tert-butyl 2-(6-benzoylfuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 19597605
tert-butyl 2-[6-(benzamidomethyl)furo[3,2-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 19597635
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
CID 175149425
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67237092
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate (CID 18396225) is tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2nc(Br)ccc2o1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is OFIQZNCKDWJOJR-NSHDSACASA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-16(2,3)22-15(20)19-8-4-5-11(19)13-9-10-12(21-13)6-7-14(17)18-10/h6-7,9,11H,4-5,8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 367.24 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18396225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).