difluoromethyl 5-amino-4-oxopentanoate

C6H9F2NO3 — CID 141396702

IUPACdifluoromethyl 5-amino-4-oxopentanoate
SMILESNCC(=O)CCC(=O)OC(F)F
InChIInChI=1S/C6H9F2NO3/c7-6(8)12-5(11)2-1-4(10)3-9/h6H,1-3,9H2
InChIKeyYWVXJTXVEDCCQR-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.06
Rot. Bonds5

About difluoromethyl 5-amino-4-oxopentanoate

difluoromethyl 5-amino-4-oxopentanoate (PubChem CID 141396702) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is difluoromethyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Namedifluoromethyl 5-amino-4-oxopentanoate
PubChem CID141396702
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Namedifluoromethyl 5-amino-4-oxopentanoate
SMILESNCC(=O)CCC(=O)OC(F)F
InChIInChI=1S/C6H9F2NO3/c7-6(8)12-5(11)2-1-4(10)3-9/h6H,1-3,9H2
InChIKeyYWVXJTXVEDCCQR-UHFFFAOYSA-N
XLogP0.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-aminoacetyl) 5-amino-4-oxopentanoate
CID 87872169
1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
CID 25155293
methyl 5-amino-4-oxopentanoate chloride
CID 53313200
1-(4-fluorophenyl)ethyl 5-amino-4-oxopentanoate
CID 174434661
1-(4-fluorophenyl)ethyl 5-amino-4-oxopentanoate;hydrochloride
CID 174434660
1-(5-amino-4-oxopentanoyl)oxyethyl 2-propylpentanoate
CID 25155295
2-chloropropanoyl 5-amino-4-oxopentanoate
CID 175073903
trideuteriomethyl 5-amino-4-oxopentanoate;hydrochloride
CID 171382550
5-(15N)azanyl-4-oxopentanoic acid
CID 11018904
2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride
CID 42602457
5-(5-amino-4-oxopentanoyl)oxypentanoic acid
CID 73050911
(5-amino-4-oxopentanoyl)oxymethyl 2-propylpentanoate;hydrochloride
CID 25155288

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 5-amino-4-oxopentanoate?
The IUPAC name of difluoromethyl 5-amino-4-oxopentanoate (CID 141396702) is difluoromethyl 5-amino-4-oxopentanoate.
What is the SMILES notation for difluoromethyl 5-amino-4-oxopentanoate?
The canonical SMILES for difluoromethyl 5-amino-4-oxopentanoate is NCC(=O)CCC(=O)OC(F)F.
What is the InChIKey of difluoromethyl 5-amino-4-oxopentanoate?
The InChIKey is YWVXJTXVEDCCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-6(8)12-5(11)2-1-4(10)3-9/h6H,1-3,9H2.
What are the key properties of difluoromethyl 5-amino-4-oxopentanoate?
difluoromethyl 5-amino-4-oxopentanoate has a molecular weight of 181.14 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 141396702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).