4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate

C11H15NO5 — CID 123792522

IUPAC4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(=O)N(C)C1CC1
InChIInChI=1S/C11H15NO5/c1-12(8-3-4-8)9(13)7-17-11(15)6-5-10(14)16-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQBXGIAZQTSUYCM-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.12
Rot. Bonds5

About 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate

4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate (PubChem CID 123792522) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
PubChem CID123792522
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(=O)N(C)C1CC1
InChIInChI=1S/C11H15NO5/c1-12(8-3-4-8)9(13)7-17-11(15)6-5-10(14)16-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQBXGIAZQTSUYCM-UHFFFAOYSA-N
XLogP-0.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate (CID 123792522) is 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCC(=O)N(C)C1CC1.
What is the InChIKey of 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The InChIKey is QBXGIAZQTSUYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-12(8-3-4-8)9(13)7-17-11(15)6-5-10(14)16-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate has a molecular weight of 241.24 g/mol, XLogP of -0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123792522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).