ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate

C14H25NO3 — CID 134890938

IUPACethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\COC(C)(C)C)N1CCCC1
InChIInChI=1S/C14H25NO3/c1-5-17-13(16)10-12(11-18-14(2,3)4)15-8-6-7-9-15/h10H,5-9,11H2,1-4H3/b12-10+
InChIKeyZCJLNFIFQVBRJV-ZRDIBKRKSA-N
MW255.36 g/mol
LogP2.34
Rot. Bonds5

About ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate

ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate (PubChem CID 134890938) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate
PubChem CID134890938
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\COC(C)(C)C)N1CCCC1
InChIInChI=1S/C14H25NO3/c1-5-17-13(16)10-12(11-18-14(2,3)4)15-8-6-7-9-15/h10H,5-9,11H2,1-4H3/b12-10+
InChIKeyZCJLNFIFQVBRJV-ZRDIBKRKSA-N
XLogP2.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate (CID 134890938) is ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate is CCOC(=O)/C=C(\COC(C)(C)C)N1CCCC1.
What is the InChIKey of ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is ZCJLNFIFQVBRJV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-17-13(16)10-12(11-18-14(2,3)4)15-8-6-7-9-15/h10H,5-9,11H2,1-4H3/b12-10+.
What are the key properties of ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate?
ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-methylpropan-2-yl)oxy]-3-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 134890938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).