tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate

C19H26N2O3 — CID 67622874

IUPACtert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate
SMILESC=Cc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCCN2)cnc1C=C
InChIInChI=1S/C19H26N2O3/c1-6-13-11-14(12-21-15(13)7-2)23-17(16-9-8-10-20-16)18(22)24-19(3,4)5/h6-7,11-12,16-17,20H,1-2,8-10H2,3-5H3/t16-,17?/m0/s1
InChIKeyQZMVPHILRPHVQF-BHWOMJMDSA-N
MW330.43 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate

tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate (PubChem CID 67622874) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate
PubChem CID67622874
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate
SMILESC=Cc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCCN2)cnc1C=C
InChIInChI=1S/C19H26N2O3/c1-6-13-11-14(12-21-15(13)7-2)23-17(16-9-8-10-20-16)18(22)24-19(3,4)5/h6-7,11-12,16-17,20H,1-2,8-10H2,3-5H3/t16-,17?/m0/s1
InChIKeyQZMVPHILRPHVQF-BHWOMJMDSA-N
XLogP3.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate (CID 67622874) is tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate is C=Cc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCCN2)cnc1C=C.
What is the InChIKey of tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate?
The InChIKey is QZMVPHILRPHVQF-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-6-13-11-14(12-21-15(13)7-2)23-17(16-9-8-10-20-16)18(22)24-19(3,4)5/h6-7,11-12,16-17,20H,1-2,8-10H2,3-5H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate?
tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate has a molecular weight of 330.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate is sourced from PubChem (CID 67622874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).