tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate

C13H18ClNO3 — CID 123547082

IUPACtert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate
SMILESC=c1cc(CNC(=O)OC(C)(C)C)oc1=C(C)Cl
InChIInChI=1S/C13H18ClNO3/c1-8-6-10(17-11(8)9(2)14)7-15-12(16)18-13(3,4)5/h6H,1,7H2,2-5H3,(H,15,16)
InChIKeyUVUPMGHQIGRBBQ-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate

tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate (PubChem CID 123547082) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate
PubChem CID123547082
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nametert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate
SMILESC=c1cc(CNC(=O)OC(C)(C)C)oc1=C(C)Cl
InChIInChI=1S/C13H18ClNO3/c1-8-6-10(17-11(8)9(2)14)7-15-12(16)18-13(3,4)5/h6H,1,7H2,2-5H3,(H,15,16)
InChIKeyUVUPMGHQIGRBBQ-UHFFFAOYSA-N
XLogP2.08
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate (CID 123547082) is tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate is C=c1cc(CNC(=O)OC(C)(C)C)oc1=C(C)Cl.
What is the InChIKey of tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate?
The InChIKey is UVUPMGHQIGRBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8-6-10(17-11(8)9(2)14)7-15-12(16)18-13(3,4)5/h6H,1,7H2,2-5H3,(H,15,16).
What are the key properties of tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate has a molecular weight of 271.74 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(1-chloroethylidene)-4-methylidenefuran-2-yl]methyl]carbamate is sourced from PubChem (CID 123547082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).