methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate

C14H18N2O3 — CID 46318065

IUPACmethyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCCC2)nc1OC
InChIInChI=1S/C14H18N2O3/c1-18-13(17)8-6-11-5-7-12(15-14(11)19-2)16-9-3-4-10-16/h5-8H,3-4,9-10H2,1-2H3/b8-6+
InChIKeyPSIKWHHQFIKLJX-SOFGYWHQSA-N
MW262.31 g/mol
LogP1.88
Rot. Bonds4

About methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate

methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate (PubChem CID 46318065) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate
PubChem CID46318065
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCCC2)nc1OC
InChIInChI=1S/C14H18N2O3/c1-18-13(17)8-6-11-5-7-12(15-14(11)19-2)16-9-3-4-10-16/h5-8H,3-4,9-10H2,1-2H3/b8-6+
InChIKeyPSIKWHHQFIKLJX-SOFGYWHQSA-N
XLogP1.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate (CID 46318065) is methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate is COC(=O)/C=C/c1ccc(N2CCCC2)nc1OC.
What is the InChIKey of methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
The InChIKey is PSIKWHHQFIKLJX-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-18-13(17)8-6-11-5-7-12(15-14(11)19-2)16-9-3-4-10-16/h5-8H,3-4,9-10H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 46318065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).