tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate

C19H22N4O2 — CID 133380947

IUPACtert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2c(C#N)cnc3ccccc23)C1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)22-14-8-9-23(12-14)17-13(10-20)11-21-16-7-5-4-6-15(16)17/h4-7,11,14H,8-9,12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyHEZMWRAUDRPZQJ-AWEZNQCLSA-N
MW338.41 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 133380947) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID133380947
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Nametert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2c(C#N)cnc3ccccc23)C1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)22-14-8-9-23(12-14)17-13(10-20)11-21-16-7-5-4-6-15(16)17/h4-7,11,14H,8-9,12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyHEZMWRAUDRPZQJ-AWEZNQCLSA-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

tert-butyl N-[1-(3-chloroquinolin-4-yl)piperidin-4-yl]carbamate
CID 139326760
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate (CID 133380947) is tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2c(C#N)cnc3ccccc23)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is HEZMWRAUDRPZQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)22-14-8-9-23(12-14)17-13(10-20)11-21-16-7-5-4-6-15(16)17/h4-7,11,14H,8-9,12H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-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-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133380947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).