tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate

C16H23F2N3O2 — CID 167814956

IUPACtert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNc2c(F)cncc2F)C1
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-7-5-11(10-21)4-6-20-14-12(17)8-19-9-13(14)18/h8-9,11H,4-7,10H2,1-3H3,(H,19,20)
InChIKeyLTEUHUHTFKOIHT-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 167814956) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID167814956
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNc2c(F)cncc2F)C1
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-7-5-11(10-21)4-6-20-14-12(17)8-19-9-13(14)18/h8-9,11H,4-7,10H2,1-3H3,(H,19,20)
InChIKeyLTEUHUHTFKOIHT-UHFFFAOYSA-N
XLogP3.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl (3-fluoropyridin-4-yl)carbamate
CID 71748416
8-(3-Fluoropyridin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 132410037
3-(2-Fluoro-4-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66784229
[1-(6-Fluoropyridin-3-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66854924
(S)-[1-(6-fluoropyridin-3-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66855068
4-(3-Fluoro-pyridin-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67197045
Tert-butyl 4-[[(5-amino-3-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 68216774
propan-2-yl N-(3,5-difluoro-4-pyridinyl)carbamate
CID 68943795
Tert-butyl 4-[[[3-methyl-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 69830449
8-(3-Amino-5-fluoro-4-pyridinyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90212229
tert-butyl N-(2,3-difluoropyridin-4-yl)carbamate
CID 118295541
tert-Butyl (2,5-difluoropyridin-4-yl)carbamate
CID 118295549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate (CID 167814956) is tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNc2c(F)cncc2F)C1.
What is the InChIKey of tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is LTEUHUHTFKOIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-7-5-11(10-21)4-6-20-14-12(17)8-19-9-13(14)18/h8-9,11H,4-7,10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(3,5-difluoro-4-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167814956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).