2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate

C12H21NO5 — CID 123558853

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
SMILESCCOC=CC(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-16-8-6-10(14)17-9-7-13-11(15)18-12(2,3)4/h6,8H,5,7,9H2,1-4H3,(H,13,15)
InChIKeyISQGLOCCCRNGFK-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.60
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate (PubChem CID 123558853) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
PubChem CID123558853
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
SMILESCCOC=CC(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-16-8-6-10(14)17-9-7-13-11(15)18-12(2,3)4/h6,8H,5,7,9H2,1-4H3,(H,13,15)
InChIKeyISQGLOCCCRNGFK-UHFFFAOYSA-N
XLogP1.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 155540746
ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl (E)-4-ethoxy-2-oxobut-3-enoate
CID 167733695
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(2-methoxyphenyl)-4-oxobut-2-enoate
CID 155562899
tert-butyl N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 177223683
2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
butyl 2-methylprop-2-enoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl prop-2-enoate
CID 159107941
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate (CID 123558853) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate is CCOC=CC(=O)OCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate?
The InChIKey is ISQGLOCCCRNGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-16-8-6-10(14)17-9-7-13-11(15)18-12(2,3)4/h6,8H,5,7,9H2,1-4H3,(H,13,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate has a molecular weight of 259.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate is sourced from PubChem (CID 123558853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).