tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate

C10H15NO3 — CID 88855019

IUPACtert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C/OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO3/c1-6-13-7-8(11-5)9(12)14-10(2,3)4/h7H,6H2,1-4H3/b8-7+
InChIKeyBAQALWJTVMRFCD-BQYQJAHWSA-N
MW197.23 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate

tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate (PubChem CID 88855019) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate
PubChem CID88855019
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C/OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO3/c1-6-13-7-8(11-5)9(12)14-10(2,3)4/h7H,6H2,1-4H3/b8-7+
InChIKeyBAQALWJTVMRFCD-BQYQJAHWSA-N
XLogP2.13
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-4-ethoxy-2-oxobut-3-enoate
CID 167733695
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
tert-butyl 2-diazo-2-isocyanoacetate
CID 123754554
diethyl 2-isocyanobut-2-enedioate
CID 59075433
ditert-butyl oxalate;hydrazine
CID 88669499
4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
CID 175879330
tert-butyl 1-(ethoxymethyl)aziridine-2-carboxylate
CID 11356127
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
(Z)-2-isocyanobut-2-enoic acid
CID 59348367
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
tert-butyl 2-bromobut-2-enoate
CID 86092926
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoacetate
CID 91619483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate (CID 88855019) is tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C/OCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate?
The InChIKey is BAQALWJTVMRFCD-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6-13-7-8(11-5)9(12)14-10(2,3)4/h7H,6H2,1-4H3/b8-7+.
What are the key properties of tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate?
tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate is sourced from PubChem (CID 88855019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).