tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

C26H32N4O3 — CID 155425787

IUPACtert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(C#N)c2)ccc1C1CCOCC1
InChIInChI=1S/C26H32N4O3/c1-26(2,3)33-25(31)30-10-4-5-23(30)22-14-18(20-13-19(15-27)24(28)29-16-20)6-7-21(22)17-8-11-32-12-9-17/h6-7,13-14,16-17,23H,4-5,8-12H2,1-3H3,(H2,28,29)/t23-/m0/s1
InChIKeyCZFPTGUDKQWZNR-QHCPKHFHSA-N
MW448.57 g/mol
LogP5.17
Rot. Bonds3

About tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 155425787) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID155425787
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Nametert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(C#N)c2)ccc1C1CCOCC1
InChIInChI=1S/C26H32N4O3/c1-26(2,3)33-25(31)30-10-4-5-23(30)22-14-18(20-13-19(15-27)24(28)29-16-20)6-7-21(22)17-8-11-32-12-9-17/h6-7,13-14,16-17,23H,4-5,8-12H2,1-3H3,(H2,28,29)/t23-/m0/s1
InChIKeyCZFPTGUDKQWZNR-QHCPKHFHSA-N
XLogP5.17
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-(6-amino-5-bromo-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
CID 164786537
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CID 155425861
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
tert-butyl 2-[6-[3-(1-cyanoethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
CID 171606749
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-5-yl]pyrrolidine-1-carboxylate
CID 164913197
tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate
CID 155425860
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
CID 164913167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (CID 155425787) is tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(C#N)c2)ccc1C1CCOCC1.
What is the InChIKey of tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is CZFPTGUDKQWZNR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-26(2,3)33-25(31)30-10-4-5-23(30)22-14-18(20-13-19(15-27)24(28)29-16-20)6-7-21(22)17-8-11-32-12-9-17/h6-7,13-14,16-17,23H,4-5,8-12H2,1-3H3,(H2,28,29)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(6-amino-5-cyano-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155425787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).