ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C17H31NO6 — CID 171477844

IUPACethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C(\NC(=O)OC(C)(C)C)C(C)C(OCC)OCC
InChIInChI=1S/C17H31NO6/c1-8-21-14(19)11-13(18-16(20)24-17(5,6)7)12(4)15(22-9-2)23-10-3/h11-12,15H,8-10H2,1-7H3,(H,18,20)/b13-11-
InChIKeyFKFYBZTVYSYBCB-QBFSEMIESA-N
MW345.44 g/mol
LogP2.99
Rot. Bonds9

About ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 171477844) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID171477844
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Nameethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C(\NC(=O)OC(C)(C)C)C(C)C(OCC)OCC
InChIInChI=1S/C17H31NO6/c1-8-21-14(19)11-13(18-16(20)24-17(5,6)7)12(4)15(22-9-2)23-10-3/h11-12,15H,8-10H2,1-7H3,(H,18,20)/b13-11-
InChIKeyFKFYBZTVYSYBCB-QBFSEMIESA-N
XLogP2.99
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (Z)-3-acetamido-4,5-dimethyloct-2-enoate
CID 87936846
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
ethyl 4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 123550567

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 171477844) is ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CCOC(=O)/C=C(\NC(=O)OC(C)(C)C)C(C)C(OCC)OCC.
What is the InChIKey of ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is FKFYBZTVYSYBCB-QBFSEMIESA-N. The full InChI is InChI=1S/C17H31NO6/c1-8-21-14(19)11-13(18-16(20)24-17(5,6)7)12(4)15(22-9-2)23-10-3/h11-12,15H,8-10H2,1-7H3,(H,18,20)/b13-11-.
What are the key properties of ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 345.44 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 171477844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).