methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate

C9H17NO3 — CID 165447672

IUPACmethyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)CCN(C)C
InChIInChI=1S/C9H17NO3/c1-9(5-6-10(2)3)7(13-9)8(11)12-4/h7H,5-6H2,1-4H3
InChIKeyQQGBEARBJFBVAR-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.27
Rot. Bonds4

About methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate

methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate (PubChem CID 165447672) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate
PubChem CID165447672
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1OC1(C)CCN(C)C
InChIInChI=1S/C9H17NO3/c1-9(5-6-10(2)3)7(13-9)8(11)12-4/h7H,5-6H2,1-4H3
InChIKeyQQGBEARBJFBVAR-UHFFFAOYSA-N
XLogP0.27
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate (CID 165447672) is methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate is COC(=O)C1OC1(C)CCN(C)C.
What is the InChIKey of methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate?
The InChIKey is QQGBEARBJFBVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(5-6-10(2)3)7(13-9)8(11)12-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate?
methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)ethyl]-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 165447672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).