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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Related Compounds

1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 178082474
[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 144766711
1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 144828931
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365
(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal
CID 171628813
[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
CID 144900567
[5-[formyl-[(Z)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 4-aminobutanoate
CID 177044439
[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 174077007
1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 121487183
[(2S,5R)-5-[carbamoyl(ethenyl)amino]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 123965269
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane
CID 156804024

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).