tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate

C15H20F2N2O2 — CID 118560331

IUPACtert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(N2CCC(F)(F)C2)nc1
InChIInChI=1S/C15H20F2N2O2/c1-14(2,3)21-13(20)8-11-4-5-12(18-9-11)19-7-6-15(16,17)10-19/h4-5,9H,6-8,10H2,1-3H3
InChIKeyPETYRCSIIGHUGC-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate

tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate (PubChem CID 118560331) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate
PubChem CID118560331
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Nametert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(N2CCC(F)(F)C2)nc1
InChIInChI=1S/C15H20F2N2O2/c1-14(2,3)21-13(20)8-11-4-5-12(18-9-11)19-7-6-15(16,17)10-19/h4-5,9H,6-8,10H2,1-3H3
InChIKeyPETYRCSIIGHUGC-UHFFFAOYSA-N
XLogP2.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-3-pyridineacetic acid
CID 14739552
3-[2-(Diethylamino)-4-pyridyl]propanoic acid
CID 90487991
2-(6-{[(Tert-butoxy)carbonyl]amino}pyridin-3-yl)acetic acid
CID 53401511
2-(2-(((Tert-butoxy)carbonyl)amino)pyridin-3-yl)acetic acid
CID 75525935
Ethyl 1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
CID 57360961
4-Methyl-2-pyrrolidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 46891917
Ethyl 1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxylate
CID 4737360
2-[2-[3-(Trifluoromethyl)anilino]-3-pyridinyl]acetate
CID 163199799
Ethyl 2,2-difluoro-2-(pyridin-3-yl)acetate
CID 62394679
Potassium 2-(6-aminopyridin-3-yl)-2-methylpropanoate
CID 155859025
3-[2-(Pyrrolidin-1-YL)pyridin-4-YL]propanoic acid
CID 82661762
(6-Ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6736749

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate (CID 118560331) is tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1ccc(N2CCC(F)(F)C2)nc1.
What is the InChIKey of tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate?
The InChIKey is PETYRCSIIGHUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-14(2,3)21-13(20)8-11-4-5-12(18-9-11)19-7-6-15(16,17)10-19/h4-5,9H,6-8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate?
tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate has a molecular weight of 298.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 118560331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).