(2-methyl-4-oxopyran-3-yl) 2-aminoacetate

C8H9NO4 — CID 19870744

IUPAC(2-methyl-4-oxopyran-3-yl) 2-aminoacetate
SMILESCc1occc(=O)c1OC(=O)CN
InChIInChI=1S/C8H9NO4/c1-5-8(13-7(11)4-9)6(10)2-3-12-5/h2-3H,4,9H2,1H3
InChIKeyOBENTFQHFULIBK-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.19
Rot. Bonds2

About (2-methyl-4-oxopyran-3-yl) 2-aminoacetate

(2-methyl-4-oxopyran-3-yl) 2-aminoacetate (PubChem CID 19870744) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) 2-aminoacetate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) 2-aminoacetate
PubChem CID19870744
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2-methyl-4-oxopyran-3-yl) 2-aminoacetate
SMILESCc1occc(=O)c1OC(=O)CN
InChIInChI=1S/C8H9NO4/c1-5-8(13-7(11)4-9)6(10)2-3-12-5/h2-3H,4,9H2,1H3
InChIKeyOBENTFQHFULIBK-UHFFFAOYSA-N
XLogP-0.19
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) 2-aminoacetate (CID 19870744) is (2-methyl-4-oxopyran-3-yl) 2-aminoacetate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) 2-aminoacetate is Cc1occc(=O)c1OC(=O)CN.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
The InChIKey is OBENTFQHFULIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5-8(13-7(11)4-9)6(10)2-3-12-5/h2-3H,4,9H2,1H3.
What are the key properties of (2-methyl-4-oxopyran-3-yl) 2-aminoacetate?
(2-methyl-4-oxopyran-3-yl) 2-aminoacetate has a molecular weight of 183.16 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopyran-3-yl) 2-aminoacetate is sourced from PubChem (CID 19870744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).