1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate

C12H19NO6 — CID 123926751

IUPAC1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(16)13-7-8-18-10(15)6-5-9(14)17-4/h5-6H,7-8H2,1-4H3,(H,13,16)
InChIKeyPTBDDTWJXFTYJK-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.78
Rot. Bonds5

About 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate

1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate (PubChem CID 123926751) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
PubChem CID123926751
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(16)13-7-8-18-10(15)6-5-9(14)17-4/h5-6H,7-8H2,1-4H3,(H,13,16)
InChIKeyPTBDDTWJXFTYJK-UHFFFAOYSA-N
XLogP0.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
CID 123558853
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate
CID 155562899
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 155540746
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
CID 46928823
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate
CID 166923677
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 89398553

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate (CID 123926751) is 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate is COC(=O)C=CC(=O)OCCNC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate?
The InChIKey is PTBDDTWJXFTYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)19-11(16)13-7-8-18-10(15)6-5-9(14)17-4/h5-6H,7-8H2,1-4H3,(H,13,16).
What are the key properties of 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate?
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate has a molecular weight of 273.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate is sourced from PubChem (CID 123926751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).