ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate

C16H28N2O5 — CID 164540235

IUPACethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC.CNC(=O)N(/C=C\C=O)C1CCC(COC(=O)C(C)C)O1
InChIInChI=1S/C14H22N2O5.C2H6/c1-10(2)13(18)20-9-11-5-6-12(21-11)16(7-4-8-17)14(19)15-3;1-2/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,15,19);1-2H3/b7-4-;
InChIKeyVMXRSSVMUYPIGU-ZULQGGHCSA-N
MW328.41 g/mol
LogP2.07
Rot. Bonds6

About ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate

ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 164540235) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Nameethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID164540235
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC.CNC(=O)N(/C=C\C=O)C1CCC(COC(=O)C(C)C)O1
InChIInChI=1S/C14H22N2O5.C2H6/c1-10(2)13(18)20-9-11-5-6-12(21-11)16(7-4-8-17)14(19)15-3;1-2/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,15,19);1-2H3/b7-4-;
InChIKeyVMXRSSVMUYPIGU-ZULQGGHCSA-N
XLogP2.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate (CID 164540235) is ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate is CC.CNC(=O)N(/C=C\C=O)C1CCC(COC(=O)C(C)C)O1.
What is the InChIKey of ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is VMXRSSVMUYPIGU-ZULQGGHCSA-N. The full InChI is InChI=1S/C14H22N2O5.C2H6/c1-10(2)13(18)20-9-11-5-6-12(21-11)16(7-4-8-17)14(19)15-3;1-2/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,15,19);1-2H3/b7-4-;.
What are the key properties of ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate?
ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 328.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 164540235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).