methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate

C13H17NO4 — CID 54941749

IUPACmethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)/C=C/c1ccco1
InChIInChI=1S/C13H17NO4/c1-3-8-14(10-13(16)17-2)12(15)7-6-11-5-4-9-18-11/h4-7,9H,3,8,10H2,1-2H3/b7-6+
InChIKeyHPXQFQMZXUTRRF-VOTSOKGWSA-N
MW251.28 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate

methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate (PubChem CID 54941749) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
PubChem CID54941749
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)/C=C/c1ccco1
InChIInChI=1S/C13H17NO4/c1-3-8-14(10-13(16)17-2)12(15)7-6-11-5-4-9-18-11/h4-7,9H,3,8,10H2,1-2H3/b7-6+
InChIKeyHPXQFQMZXUTRRF-VOTSOKGWSA-N
XLogP1.70
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(furan-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylprop-2-enamide
CID 26730638
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
CID 76912417
(E)-N-ethyl-3-(furan-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 18155626
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
CID 76912413
(E)-3-(furan-2-yl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6000305
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
(E)-N,N-dibenzyl-3-(furan-2-yl)prop-2-enamide
CID 790450
N-benzyl-N-[2-[benzyl-[3-(furan-2-yl)prop-2-enoyl]amino]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 2920998
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
(E)-3-(furan-2-yl)-N-(furan-3-ylmethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 71803931
(E)-3-(furan-2-yl)-N-piperidin-4-yl-N-propylprop-2-enamide
CID 60806754
(E)-3-(furan-2-yl)-N-methyl-N-(2-methylbutan-2-yl)prop-2-enamide
CID 70870521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate (CID 54941749) is methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate is CCCN(CC(=O)OC)C(=O)/C=C/c1ccco1.
What is the InChIKey of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate?
The InChIKey is HPXQFQMZXUTRRF-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8-14(10-13(16)17-2)12(15)7-6-11-5-4-9-18-11/h4-7,9H,3,8,10H2,1-2H3/b7-6+.
What are the key properties of methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate?
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate has a molecular weight of 251.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate is sourced from PubChem (CID 54941749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).