methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate

C15H18NO4- — CID 154709471

IUPACmethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate
SMILESC=C(C(=O)OC)N(C(=O)OC(C)(C)C)c1[c-]cccc1
InChIInChI=1S/C15H18NO4/c1-11(13(17)19-5)16(12-9-7-6-8-10-12)14(18)20-15(2,3)4/h6-9H,1H2,2-5H3/q-1
InChIKeyYFLJWACDJDTTMF-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate

methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate (PubChem CID 154709471) has the molecular formula C15H18NO4- and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate
PubChem CID154709471
Molecular FormulaC15H18NO4-
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Namemethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate
SMILESC=C(C(=O)OC)N(C(=O)OC(C)(C)C)c1[c-]cccc1
InChIInChI=1S/C15H18NO4/c1-11(13(17)19-5)16(12-9-7-6-8-10-12)14(18)20-15(2,3)4/h6-9H,1H2,2-5H3/q-1
InChIKeyYFLJWACDJDTTMF-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate?
The IUPAC name of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate (CID 154709471) is methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate.
What is the SMILES notation for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate?
The canonical SMILES for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate is C=C(C(=O)OC)N(C(=O)OC(C)(C)C)c1[c-]cccc1.
What is the InChIKey of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate?
The InChIKey is YFLJWACDJDTTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO4/c1-11(13(17)19-5)16(12-9-7-6-8-10-12)14(18)20-15(2,3)4/h6-9H,1H2,2-5H3/q-1.
What are the key properties of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate?
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate has a molecular weight of 276.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate is sourced from PubChem (CID 154709471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).