tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate

C16H18N2O4 — CID 2942045

IUPACtert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccco2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O4/c1-9-12(15(19)22-16(2,3)4)13(11-6-5-7-20-11)10(8-17)14(18)21-9/h5-7,13H,18H2,1-4H3
InChIKeyVXFARAZVLZDNEG-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate

tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 2942045) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID2942045
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nametert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccco2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O4/c1-9-12(15(19)22-16(2,3)4)13(11-6-5-7-20-11)10(8-17)14(18)21-9/h5-7,13H,18H2,1-4H3
InChIKeyVXFARAZVLZDNEG-UHFFFAOYSA-N
XLogP2.70
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate (CID 2942045) is tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccco2)C(C#N)=C(N)O1.
What is the InChIKey of tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is VXFARAZVLZDNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-12(15(19)22-16(2,3)4)13(11-6-5-7-20-11)10(8-17)14(18)21-9/h5-7,13H,18H2,1-4H3.
What are the key properties of tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate?
tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2942045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).