methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate

C17H21NO4 — CID 95337635

IUPACmethyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H21NO4/c1-18(12-15-4-3-11-22-15)16(19)10-7-13-5-8-14(9-6-13)17(20)21-2/h5-10,15H,3-4,11-12H2,1-2H3/b10-7+/t15-/m0/s1
InChIKeyBLRIZLWQXGDFPM-VSGCLNPGSA-N
MW303.36 g/mol
LogP2.12
Rot. Bonds5

About methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 95337635) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate
PubChem CID95337635
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H21NO4/c1-18(12-15-4-3-11-22-15)16(19)10-7-13-5-8-14(9-6-13)17(20)21-2/h5-10,15H,3-4,11-12H2,1-2H3/b10-7+/t15-/m0/s1
InChIKeyBLRIZLWQXGDFPM-VSGCLNPGSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 55331697
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4924822
4-hydroxy-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436471
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42944061
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 55413085

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate (CID 95337635) is methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N(C)C[C@@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is BLRIZLWQXGDFPM-VSGCLNPGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18(12-15-4-3-11-22-15)16(19)10-7-13-5-8-14(9-6-13)17(20)21-2/h5-10,15H,3-4,11-12H2,1-2H3/b10-7+/t15-/m0/s1.
What are the key properties of methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 303.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 95337635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).