(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C17H20N2O3 — CID 9476850

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)on1
InChIInChI=1S/C17H20N2O3/c1-11-8-16(22-18-11)10-21-17(20)7-4-14-9-12(2)19(13(14)3)15-5-6-15/h4,7-9,15H,5-6,10H2,1-3H3/b7-4+
InChIKeyKDOAVIUYCKXMBS-QPJJXVBHSA-N
MW300.36 g/mol
LogP3.49
Rot. Bonds5

About (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 9476850) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID9476850
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)on1
InChIInChI=1S/C17H20N2O3/c1-11-8-16(22-18-11)10-21-17(20)7-4-14-9-12(2)19(13(14)3)15-5-6-15/h4,7-9,15H,5-6,10H2,1-3H3/b7-4+
InChIKeyKDOAVIUYCKXMBS-QPJJXVBHSA-N
XLogP3.49
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.49
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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Related Compounds

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698996
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698981
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8699192
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698501
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476821
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698650
ethyl 1-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 8698519
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698419
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700135
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698874
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972722

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 9476850) is (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is KDOAVIUYCKXMBS-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-8-16(22-18-11)10-21-17(20)7-4-14-9-12(2)19(13(14)3)15-5-6-15/h4,7-9,15H,5-6,10H2,1-3H3/b7-4+.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 9476850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).