tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate

C19H22N4O2 — CID 77496249

IUPACtert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccccc3cc2C#N)C1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)21-15-8-9-23(12-15)17-14(11-20)10-13-6-4-5-7-16(13)22-17/h4-7,10,15H,8-9,12H2,1-3H3,(H,21,24)
InChIKeyXKKPIQRJHDDAAA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 77496249) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID77496249
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Nametert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccccc3cc2C#N)C1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)21-15-8-9-23(12-15)17-14(11-20)10-13-6-4-5-7-16(13)22-17/h4-7,10,15H,8-9,12H2,1-3H3,(H,21,24)
InChIKeyXKKPIQRJHDDAAA-UHFFFAOYSA-N
XLogP3.21
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 166323522
2-amino-N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]propanamide
CID 75598292
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
N-[1-(3-cyanoquinolin-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 163345952
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
2-(3-hydroxy-4-methylpiperidin-1-yl)quinoline-3-carbonitrile
CID 103896118
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate (CID 77496249) is tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc3ccccc3cc2C#N)C1.
What is the InChIKey of tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is XKKPIQRJHDDAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)21-15-8-9-23(12-15)17-14(11-20)10-13-6-4-5-7-16(13)22-17/h4-7,10,15H,8-9,12H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77496249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).