tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate

C22H24N4O3 — CID 139392692

IUPACtert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(C=O)cncc2-c2cccc(C#N)c2)C1
InChIInChI=1S/C22H24N4O3/c1-22(2,3)29-21(28)25-18-7-8-26(13-18)20-17(14-27)11-24-12-19(20)16-6-4-5-15(9-16)10-23/h4-6,9,11-12,14,18H,7-8,13H2,1-3H3,(H,25,28)
InChIKeyRJWVFIGDIWHGHJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 139392692) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID139392692
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nametert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(C=O)cncc2-c2cccc(C#N)c2)C1
InChIInChI=1S/C22H24N4O3/c1-22(2,3)29-21(28)25-18-7-8-26(13-18)20-17(14-27)11-24-12-19(20)16-6-4-5-15(9-16)10-23/h4-6,9,11-12,14,18H,7-8,13H2,1-3H3,(H,25,28)
InChIKeyRJWVFIGDIWHGHJ-UHFFFAOYSA-N
XLogP3.54
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392901
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392813
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate (CID 139392692) is tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(C=O)cncc2-c2cccc(C#N)c2)C1.
What is the InChIKey of tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is RJWVFIGDIWHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(2,3)29-21(28)25-18-7-8-26(13-18)20-17(14-27)11-24-12-19(20)16-6-4-5-15(9-16)10-23/h4-6,9,11-12,14,18H,7-8,13H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139392692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).