ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate

C12H17NO5 — CID 155176052

IUPACethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(=O)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C12H17NO5/c1-5-7-10(18-12(3,4)17-7)9(14)8(13)11(15)16-6-2/h5,7,10,13H,1,6H2,2-4H3/b13-8-/t7-,10-/m0/s1
InChIKeyPRAPIMDVAZKDCB-JKPPCSAVSA-N
MW255.27 g/mol
LogP0.84
Rot. Bonds5

About ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate

ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate (PubChem CID 155176052) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate
PubChem CID155176052
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(=O)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C12H17NO5/c1-5-7-10(18-12(3,4)17-7)9(14)8(13)11(15)16-6-2/h5,7,10,13H,1,6H2,2-4H3/b13-8-/t7-,10-/m0/s1
InChIKeyPRAPIMDVAZKDCB-JKPPCSAVSA-N
XLogP0.84
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate with MolForge

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Related Compounds

1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932711
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl 2-amino-2-iminoacetate
CID 19017716
[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(2-methoxyphenyl)methanone
CID 101493909
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
ethyl (3E)-3-hydroxyimino-2-iminopropanoate
CID 168935813
CID 66560808
CID 66560808
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
CID 132917848
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate (CID 155176052) is ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate is [H]/N=C(\C(=O)OCC)C(=O)[C@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate?
The InChIKey is PRAPIMDVAZKDCB-JKPPCSAVSA-N. The full InChI is InChI=1S/C12H17NO5/c1-5-7-10(18-12(3,4)17-7)9(14)8(13)11(15)16-6-2/h5,7,10,13H,1,6H2,2-4H3/b13-8-/t7-,10-/m0/s1.
What are the key properties of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate?
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate has a molecular weight of 255.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-imino-3-oxopropanoate is sourced from PubChem (CID 155176052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).