tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate

C21H30N2O4 — CID 90882027

IUPACtert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=Cc2cncc(OC3CCOCC3)c2)C1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-20(24)23-9-6-16(15-23)4-5-17-12-19(14-22-13-17)26-18-7-10-25-11-8-18/h4-5,12-14,16,18H,6-11,15H2,1-3H3/t16-/m0/s1
InChIKeyRWZPVSJPGSWFAH-INIZCTEOSA-N
MW374.48 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 90882027) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
PubChem CID90882027
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=Cc2cncc(OC3CCOCC3)c2)C1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-20(24)23-9-6-16(15-23)4-5-17-12-19(14-22-13-17)26-18-7-10-25-11-8-18/h4-5,12-14,16,18H,6-11,15H2,1-3H3/t16-/m0/s1
InChIKeyRWZPVSJPGSWFAH-INIZCTEOSA-N
XLogP3.91
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382808
2-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylic acid
CID 69483421
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate (CID 90882027) is tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C=Cc2cncc(OC3CCOCC3)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is RWZPVSJPGSWFAH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(2,3)27-20(24)23-9-6-16(15-23)4-5-17-12-19(14-22-13-17)26-18-7-10-25-11-8-18/h4-5,12-14,16,18H,6-11,15H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[5-(oxan-4-yloxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90882027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).