ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

C15H27NO4 — CID 23239879

IUPACethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C\C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-19-13(17)9-8-12(10-11(2)3)16-14(18)20-15(4,5)6/h8-9,11-12H,7,10H2,1-6H3,(H,16,18)/b9-8-
InChIKeyMZMHSVLFRKOOTG-HJWRWDBZSA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds6

About ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (PubChem CID 23239879) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
PubChem CID23239879
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nameethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C\C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-19-13(17)9-8-12(10-11(2)3)16-14(18)20-15(4,5)6/h8-9,11-12H,7,10H2,1-6H3,(H,16,18)/b9-8-
InChIKeyMZMHSVLFRKOOTG-HJWRWDBZSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
CID 164848968
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The IUPAC name of ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (CID 23239879) is ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.
What is the SMILES notation for ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The canonical SMILES for ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is CCOC(=O)/C=C\C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The InChIKey is MZMHSVLFRKOOTG-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-19-13(17)9-8-12(10-11(2)3)16-14(18)20-15(4,5)6/h8-9,11-12H,7,10H2,1-6H3,(H,16,18)/b9-8-.
What are the key properties of ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate has a molecular weight of 285.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is sourced from PubChem (CID 23239879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).