ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate

C11H19F2NO4 — CID 139513427

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate
SMILESCCOC(=O)CCNC(CC(=O)OCC)C(F)F
InChIInChI=1S/C11H19F2NO4/c1-3-17-9(15)5-6-14-8(11(12)13)7-10(16)18-4-2/h8,11,14H,3-7H2,1-2H3
InChIKeyRKXNJQUVNJUSAL-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.12
Rot. Bonds9

About ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate (PubChem CID 139513427) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate
PubChem CID139513427
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate
SMILESCCOC(=O)CCNC(CC(=O)OCC)C(F)F
InChIInChI=1S/C11H19F2NO4/c1-3-17-9(15)5-6-14-8(11(12)13)7-10(16)18-4-2/h8,11,14H,3-7H2,1-2H3
InChIKeyRKXNJQUVNJUSAL-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate (CID 139513427) is ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate is CCOC(=O)CCNC(CC(=O)OCC)C(F)F.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate?
The InChIKey is RKXNJQUVNJUSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-3-17-9(15)5-6-14-8(11(12)13)7-10(16)18-4-2/h8,11,14H,3-7H2,1-2H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate has a molecular weight of 267.27 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate is sourced from PubChem (CID 139513427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).