4-O-carbamoyl 1-O-methyl butanedioate

C6H9NO5 — CID 175302695

IUPAC4-O-carbamoyl 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC(N)=O
InChIInChI=1S/C6H9NO5/c1-11-4(8)2-3-5(9)12-6(7)10/h2-3H2,1H3,(H2,7,10)
InChIKeyQKRXCLZGIUMCHH-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.44
Rot. Bonds3

About 4-O-carbamoyl 1-O-methyl butanedioate

4-O-carbamoyl 1-O-methyl butanedioate (PubChem CID 175302695) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 4-O-carbamoyl 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-carbamoyl 1-O-methyl butanedioate
PubChem CID175302695
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name4-O-carbamoyl 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC(N)=O
InChIInChI=1S/C6H9NO5/c1-11-4(8)2-3-5(9)12-6(7)10/h2-3H2,1H3,(H2,7,10)
InChIKeyQKRXCLZGIUMCHH-UHFFFAOYSA-N
XLogP-0.44
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 3-(3-methoxy-3-oxopropyl)germylpropanoate
CID 173417413
4-methoxy-4-oxobutanoate
CID 6930703
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
methyl 18-carbamoyloxyoctadecanoate
CID 126739375
azane;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803065
methyl 5-amino-4-oxopentanoate chloride
CID 53313200
5-carbamoyloxy-5-oxopentanoic acid
CID 175080564
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of 4-O-carbamoyl 1-O-methyl butanedioate?
The IUPAC name of 4-O-carbamoyl 1-O-methyl butanedioate (CID 175302695) is 4-O-carbamoyl 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-carbamoyl 1-O-methyl butanedioate?
The canonical SMILES for 4-O-carbamoyl 1-O-methyl butanedioate is COC(=O)CCC(=O)OC(N)=O.
What is the InChIKey of 4-O-carbamoyl 1-O-methyl butanedioate?
The InChIKey is QKRXCLZGIUMCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-11-4(8)2-3-5(9)12-6(7)10/h2-3H2,1H3,(H2,7,10).
What are the key properties of 4-O-carbamoyl 1-O-methyl butanedioate?
4-O-carbamoyl 1-O-methyl butanedioate has a molecular weight of 175.14 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-carbamoyl 1-O-methyl butanedioate is sourced from PubChem (CID 175302695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).