methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate

C15H19ClN2O5 — CID 13421313

IUPACmethyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate
SMILESC=CC(C)OC(=O)Nc1cc(Cl)c(OCC)c(NC(=O)OC)c1
InChIInChI=1S/C15H19ClN2O5/c1-5-9(3)23-15(20)17-10-7-11(16)13(22-6-2)12(8-10)18-14(19)21-4/h5,7-9H,1,6H2,2-4H3,(H,17,20)(H,18,19)
InChIKeyGNKUQGKAHQMUBI-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.04
Rot. Bonds6

About methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate

methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate (PubChem CID 13421313) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate
PubChem CID13421313
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Namemethyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate
SMILESC=CC(C)OC(=O)Nc1cc(Cl)c(OCC)c(NC(=O)OC)c1
InChIInChI=1S/C15H19ClN2O5/c1-5-9(3)23-15(20)17-10-7-11(16)13(22-6-2)12(8-10)18-14(19)21-4/h5,7-9H,1,6H2,2-4H3,(H,17,20)(H,18,19)
InChIKeyGNKUQGKAHQMUBI-UHFFFAOYSA-N
XLogP4.04
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate?
The IUPAC name of methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate (CID 13421313) is methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate.
What is the SMILES notation for methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate?
The canonical SMILES for methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate is C=CC(C)OC(=O)Nc1cc(Cl)c(OCC)c(NC(=O)OC)c1.
What is the InChIKey of methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate?
The InChIKey is GNKUQGKAHQMUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-5-9(3)23-15(20)17-10-7-11(16)13(22-6-2)12(8-10)18-14(19)21-4/h5,7-9H,1,6H2,2-4H3,(H,17,20)(H,18,19).
What are the key properties of methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate?
methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate has a molecular weight of 342.78 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(but-3-en-2-yloxycarbonylamino)-3-chloro-2-ethoxyphenyl]carbamate is sourced from PubChem (CID 13421313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).