methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate

C13H14N2O3 — CID 12603300

IUPACmethyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(N2CCCC2)o1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10(9-14)8-11-4-5-12(18-11)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3/b10-8+
InChIKeySOSTWTSJSDIDAV-CSKARUKUSA-N
MW246.27 g/mol
LogP1.96
Rot. Bonds3

About methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate

methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate (PubChem CID 12603300) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate
PubChem CID12603300
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(N2CCCC2)o1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10(9-14)8-11-4-5-12(18-11)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3/b10-8+
InChIKeySOSTWTSJSDIDAV-CSKARUKUSA-N
XLogP1.96
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-methyl-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 782493
(Z)-2-cyano-N-(4-methylphenyl)-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 21212312
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 39427451
(E)-2-cyano-N-phenyl-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 31979982
N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 5155842
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 19131342
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 11947600
methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate
CID 59920550
(E)-2-cyano-N-cyclopropyl-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 56950928
2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19131434
ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19131433
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate (CID 12603300) is methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(N2CCCC2)o1.
What is the InChIKey of methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate?
The InChIKey is SOSTWTSJSDIDAV-CSKARUKUSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-13(16)10(9-14)8-11-4-5-12(18-11)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3/b10-8+.
What are the key properties of methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate has a molecular weight of 246.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 12603300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).