(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C16H13N5O4 — CID 7769582

IUPAC(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESNC(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C16H13N5O4/c17-14(22)10-25-16(23)13(9-12-7-4-8-24-12)21-15(18-19-20-21)11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,22)/b13-9-
InChIKeyAFNBETPZJYRTBI-LCYFTJDESA-N
MW339.31 g/mol
LogP0.96
Rot. Bonds6

About (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 7769582) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID7769582
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESNC(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C16H13N5O4/c17-14(22)10-25-16(23)13(9-12-7-4-8-24-12)21-15(18-19-20-21)11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,22)/b13-9-
InChIKeyAFNBETPZJYRTBI-LCYFTJDESA-N
XLogP0.96
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 7769582) is (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is NC(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is AFNBETPZJYRTBI-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13N5O4/c17-14(22)10-25-16(23)13(9-12-7-4-8-24-12)21-15(18-19-20-21)11-5-2-1-3-6-11/h1-9H,10H2,(H2,17,22)/b13-9-.
What are the key properties of (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 339.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 7769582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).