ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate

C18H31NO7 — CID 25185099

IUPACethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate
SMILESCCOC(=O)/C=C\CCCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-8-23-14(20)12-10-9-11-13-19(15(21)24-17(2,3)4)26-16(22)25-18(5,6)7/h10,12H,8-9,11,13H2,1-7H3/b12-10-
InChIKeyLBCVIJUFLFXFDZ-BENRWUELSA-N
MW373.45 g/mol
LogP3.99
Rot. Bonds6

About ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate

ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate (PubChem CID 25185099) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate
PubChem CID25185099
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Nameethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate
SMILESCCOC(=O)/C=C\CCCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-8-23-14(20)12-10-9-11-13-19(15(21)24-17(2,3)4)26-16(22)25-18(5,6)7/h10,12H,8-9,11,13H2,1-7H3/b12-10-
InChIKeyLBCVIJUFLFXFDZ-BENRWUELSA-N
XLogP3.99
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate with MolForge

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Related Compounds

ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-7-aminohept-2-enoate
CID 55267330
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
[2-aminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 59417245
ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate
CID 22325126
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 145340266
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10826090

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate?
The IUPAC name of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate (CID 25185099) is ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate.
What is the SMILES notation for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate?
The canonical SMILES for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate is CCOC(=O)/C=C\CCCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate?
The InChIKey is LBCVIJUFLFXFDZ-BENRWUELSA-N. The full InChI is InChI=1S/C18H31NO7/c1-8-23-14(20)12-10-9-11-13-19(15(21)24-17(2,3)4)26-16(22)25-18(5,6)7/h10,12H,8-9,11,13H2,1-7H3/b12-10-.
What are the key properties of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate?
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate has a molecular weight of 373.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate is sourced from PubChem (CID 25185099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).