[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate

C17H16ClNO4 — CID 8603870

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C17H16ClNO4/c1-12(17(21)19-11-15-6-3-9-22-15)23-16(20)8-7-13-4-2-5-14(18)10-13/h2-10,12H,11H2,1H3,(H,19,21)/b8-7+/t12-/m0/s1
InChIKeyHOHISQZNRZMJMW-GUOLPTJISA-N
MW333.77 g/mol
LogP3.19
Rot. Bonds6

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 8603870) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID8603870
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C17H16ClNO4/c1-12(17(21)19-11-15-6-3-9-22-15)23-16(20)8-7-13-4-2-5-14(18)10-13/h2-10,12H,11H2,1H3,(H,19,21)/b8-7+/t12-/m0/s1
InChIKeyHOHISQZNRZMJMW-GUOLPTJISA-N
XLogP3.19
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate 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

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867969
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486452
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766133
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673932
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881413
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881415
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186701
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868754
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 8603870) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc(Cl)c1)C(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is HOHISQZNRZMJMW-GUOLPTJISA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-12(17(21)19-11-15-6-3-9-22-15)23-16(20)8-7-13-4-2-5-14(18)10-13/h2-10,12H,11H2,1H3,(H,19,21)/b8-7+/t12-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 333.77 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 8603870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).