tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate

C17H21FN4O3 — CID 59322301

IUPACtert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C(=O)Nc2ccc(F)cn2)CC1
InChIInChI=1S/C17H21FN4O3/c1-16(2,3)25-15(24)22-8-6-17(11-19,7-9-22)14(23)21-13-5-4-12(18)10-20-13/h4-5,10H,6-9H2,1-3H3,(H,20,21,23)
InChIKeyOCMGBASSIMXGSC-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 59322301) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
PubChem CID59322301
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nametert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(C(=O)Nc2ccc(F)cn2)CC1
InChIInChI=1S/C17H21FN4O3/c1-16(2,3)25-15(24)22-8-6-17(11-19,7-9-22)14(23)21-13-5-4-12(18)10-20-13/h4-5,10H,6-9H2,1-3H3,(H,20,21,23)
InChIKeyOCMGBASSIMXGSC-UHFFFAOYSA-N
XLogP2.70
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322280
tert-butyl 4-cyano-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322302
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134418918
tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 129277246
N-(5-fluoro-2-pyridinyl)-1-methylsulfanylcyclopropane-1-carboxamide
CID 126770682
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 4,4-difluoro-2-(5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 138598319
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate (CID 59322301) is tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)Nc2ccc(F)cn2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is OCMGBASSIMXGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-16(2,3)25-15(24)22-8-6-17(11-19,7-9-22)14(23)21-13-5-4-12(18)10-20-13/h4-5,10H,6-9H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59322301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).