ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate

C9H18FNO4 — CID 115774779

IUPACethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate
SMILESCCOC(=O)C(F)C(C)NC(CO)CO
InChIInChI=1S/C9H18FNO4/c1-3-15-9(14)8(10)6(2)11-7(4-12)5-13/h6-8,11-13H,3-5H2,1-2H3
InChIKeyQVJGODBIRQCMPT-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.78
Rot. Bonds7

About ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate

ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate (PubChem CID 115774779) has the molecular formula C9H18FNO4 and a molecular weight of 223.24 g/mol. Its IUPAC name is ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate
PubChem CID115774779
Molecular FormulaC9H18FNO4
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Nameethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate
SMILESCCOC(=O)C(F)C(C)NC(CO)CO
InChIInChI=1S/C9H18FNO4/c1-3-15-9(14)8(10)6(2)11-7(4-12)5-13/h6-8,11-13H,3-5H2,1-2H3
InChIKeyQVJGODBIRQCMPT-UHFFFAOYSA-N
XLogP-0.78
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate?
The IUPAC name of ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate (CID 115774779) is ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate.
What is the SMILES notation for ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate?
The canonical SMILES for ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate is CCOC(=O)C(F)C(C)NC(CO)CO.
What is the InChIKey of ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate?
The InChIKey is QVJGODBIRQCMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO4/c1-3-15-9(14)8(10)6(2)11-7(4-12)5-13/h6-8,11-13H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate?
ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate has a molecular weight of 223.24 g/mol, XLogP of -0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate is sourced from PubChem (CID 115774779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).