ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C16H31N3O5 — CID 54526921

IUPACethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(C)(CCCC/N=C(\C)NO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-7-23-13(20)16(6,18-14(21)24-15(3,4)5)10-8-9-11-17-12(2)19-22/h22H,7-11H2,1-6H3,(H,17,19)(H,18,21)
InChIKeyYTTSSUBBNJEJQQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.40
Rot. Bonds8

About ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 54526921) has the molecular formula C16H31N3O5 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID54526921
Molecular FormulaC16H31N3O5
Molecular Weight345.44 g/mol
Exact Mass345.23
IUPAC Nameethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(C)(CCCC/N=C(\C)NO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-7-23-13(20)16(6,18-14(21)24-15(3,4)5)10-8-9-11-17-12(2)19-22/h22H,7-11H2,1-6H3,(H,17,19)(H,18,21)
InChIKeyYTTSSUBBNJEJQQ-UHFFFAOYSA-N
XLogP2.40
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 20593462
tert-butyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 91170836
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
tert-butyl N-[6-(1-aminoethylideneamino)-2-methyl-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxohexan-2-yl]carbamate
CID 54294959
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
2-amino-5-[1-(hydroxyamino)ethylideneamino]-2-methylpentanoic acid
CID 12072044
(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11056213
tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate
CID 170759640
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 54526921) is ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)C(C)(CCCC/N=C(\C)NO)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is YTTSSUBBNJEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5/c1-7-23-13(20)16(6,18-14(21)24-15(3,4)5)10-8-9-11-17-12(2)19-22/h22H,7-11H2,1-6H3,(H,17,19)(H,18,21).
What are the key properties of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 345.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 54526921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).