(3-methoxy-3-oxopropanoyl)-methylcarbamic acid

C6H9NO5 — CID 21444809

IUPAC(3-methoxy-3-oxopropanoyl)-methylcarbamic acid
SMILESCOC(=O)CC(=O)N(C)C(=O)O
InChIInChI=1S/C6H9NO5/c1-7(6(10)11)4(8)3-5(9)12-2/h3H2,1-2H3,(H,10,11)
InChIKeyFMQJTKMGHQPLFL-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.31
Rot. Bonds2

About (3-methoxy-3-oxopropanoyl)-methylcarbamic acid

(3-methoxy-3-oxopropanoyl)-methylcarbamic acid (PubChem CID 21444809) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is (3-methoxy-3-oxopropanoyl)-methylcarbamic acid.

Molecular Properties

Compound Name(3-methoxy-3-oxopropanoyl)-methylcarbamic acid
PubChem CID21444809
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name(3-methoxy-3-oxopropanoyl)-methylcarbamic acid
SMILESCOC(=O)CC(=O)N(C)C(=O)O
InChIInChI=1S/C6H9NO5/c1-7(6(10)11)4(8)3-5(9)12-2/h3H2,1-2H3,(H,10,11)
InChIKeyFMQJTKMGHQPLFL-UHFFFAOYSA-N
XLogP-0.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropanoyl)-methylcarbamic acid?
The IUPAC name of (3-methoxy-3-oxopropanoyl)-methylcarbamic acid (CID 21444809) is (3-methoxy-3-oxopropanoyl)-methylcarbamic acid.
What is the SMILES notation for (3-methoxy-3-oxopropanoyl)-methylcarbamic acid?
The canonical SMILES for (3-methoxy-3-oxopropanoyl)-methylcarbamic acid is COC(=O)CC(=O)N(C)C(=O)O.
What is the InChIKey of (3-methoxy-3-oxopropanoyl)-methylcarbamic acid?
The InChIKey is FMQJTKMGHQPLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-7(6(10)11)4(8)3-5(9)12-2/h3H2,1-2H3,(H,10,11).
What are the key properties of (3-methoxy-3-oxopropanoyl)-methylcarbamic acid?
(3-methoxy-3-oxopropanoyl)-methylcarbamic acid has a molecular weight of 175.14 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropanoyl)-methylcarbamic acid is sourced from PubChem (CID 21444809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).