tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate

C15H19FN4O2 — CID 140784290

IUPACtert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc(C#N)c2F)C1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)22-14(21)19-11-5-7-20(9-11)13-12(16)10(8-17)4-6-18-13/h4,6,11H,5,7,9H2,1-3H3,(H,19,21)
InChIKeyHIBZNHXGBXURTO-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 140784290) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID140784290
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Nametert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc(C#N)c2F)C1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)22-14(21)19-11-5-7-20(9-11)13-12(16)10(8-17)4-6-18-13/h4,6,11H,5,7,9H2,1-3H3,(H,19,21)
InChIKeyHIBZNHXGBXURTO-UHFFFAOYSA-N
XLogP2.20
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[1-(3-amino-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]carbamate
CID 140784287
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate (CID 140784290) is tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nccc(C#N)c2F)C1.
What is the InChIKey of tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is HIBZNHXGBXURTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-15(2,3)22-14(21)19-11-5-7-20(9-11)13-12(16)10(8-17)4-6-18-13/h4,6,11H,5,7,9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 306.34 g/mol, XLogP of 2.20, 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-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140784290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).