ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate

C12H21NO6 — CID 10754860

IUPACethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate
SMILESCCOC(=O)CCCN(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C12H21NO6/c1-4-18-10(14)7-6-8-13(12(16)17-3)9-11(15)19-5-2/h4-9H2,1-3H3
InChIKeyMKLMHXQNFBVTBV-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.96
Rot. Bonds8

About ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate

ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate (PubChem CID 10754860) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate
PubChem CID10754860
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nameethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate
SMILESCCOC(=O)CCCN(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C12H21NO6/c1-4-18-10(14)7-6-8-13(12(16)17-3)9-11(15)19-5-2/h4-9H2,1-3H3
InChIKeyMKLMHXQNFBVTBV-UHFFFAOYSA-N
XLogP0.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate?
The IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate (CID 10754860) is ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate?
The canonical SMILES for ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate is CCOC(=O)CCCN(CC(=O)OCC)C(=O)OC.
What is the InChIKey of ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate?
The InChIKey is MKLMHXQNFBVTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-4-18-10(14)7-6-8-13(12(16)17-3)9-11(15)19-5-2/h4-9H2,1-3H3.
What are the key properties of ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate?
ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate has a molecular weight of 275.30 g/mol, XLogP of 0.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethoxy-2-oxoethyl)-methoxycarbonylamino]butanoate is sourced from PubChem (CID 10754860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).