methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate

C12H22N2O4 — CID 46928823

IUPACmethyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
SMILESCOC(=O)/C=C(/C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-9(8-10(15)17-5)13-6-7-14-11(16)18-12(2,3)4/h8,13H,6-7H2,1-5H3,(H,14,16)/b9-8-
InChIKeyXEZVUCJSGKTUDE-HJWRWDBZSA-N
MW258.32 g/mol
LogP1.18
Rot. Bonds5

About methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate

methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate (PubChem CID 46928823) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
PubChem CID46928823
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
SMILESCOC(=O)/C=C(/C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-9(8-10(15)17-5)13-6-7-14-11(16)18-12(2,3)4/h8,13H,6-7H2,1-5H3,(H,14,16)/b9-8-
InChIKeyXEZVUCJSGKTUDE-HJWRWDBZSA-N
XLogP1.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-[[(E)-2-methylbut-1-enyl]carbamoylamino]ethyl]carbamate
CID 108914540
tert-butyl N-[2-(2-hydroxypropylcarbamoylamino)ethyl]carbamate
CID 108864438
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-[2-(methylamino)ethyl]carbamate;molecular hydrogen
CID 144504271
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[2-(dimethylcarbamoylamino)ethyl]carbamate
CID 78978111
tert-butyl N-[2-(3-ethylpentan-3-ylamino)ethyl]carbamate
CID 115654968

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
The IUPAC name of methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate (CID 46928823) is methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate is COC(=O)/C=C(/C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
The InChIKey is XEZVUCJSGKTUDE-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(8-10(15)17-5)13-6-7-14-11(16)18-12(2,3)4/h8,13H,6-7H2,1-5H3,(H,14,16)/b9-8-.
What are the key properties of methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate?
methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate has a molecular weight of 258.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate is sourced from PubChem (CID 46928823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).