(3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid

C7H9NO6 — CID 91211554

IUPAC(3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid
SMILESCOC(=O)C(C=NC(=O)O)C(=O)OC
InChIInChI=1S/C7H9NO6/c1-13-5(9)4(6(10)14-2)3-8-7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyONDOQWGMEOQQRH-UHFFFAOYSA-N
MW203.15 g/mol
LogP-0.30
Rot. Bonds3

About (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid

(3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid (PubChem CID 91211554) has the molecular formula C7H9NO6 and a molecular weight of 203.15 g/mol. Its IUPAC name is (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid.

Molecular Properties

Compound Name(3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid
PubChem CID91211554
Molecular FormulaC7H9NO6
Molecular Weight203.15 g/mol
Exact Mass203.04
IUPAC Name(3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid
SMILESCOC(=O)C(C=NC(=O)O)C(=O)OC
InChIInChI=1S/C7H9NO6/c1-13-5(9)4(6(10)14-2)3-8-7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyONDOQWGMEOQQRH-UHFFFAOYSA-N
XLogP-0.30
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxycarbonylimino-2-methylpropanoic acid
CID 53653054
Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
3-Methoxycarbonylimino-2-methylpropanoic acid
CID 91200730
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid
CID 6995910

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid?
The IUPAC name of (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid (CID 91211554) is (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid.
What is the SMILES notation for (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid?
The canonical SMILES for (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid is COC(=O)C(C=NC(=O)O)C(=O)OC.
What is the InChIKey of (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid?
The InChIKey is ONDOQWGMEOQQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6/c1-13-5(9)4(6(10)14-2)3-8-7(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid?
(3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid has a molecular weight of 203.15 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid is sourced from PubChem (CID 91211554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).