propyl 3-amino-3-fluoropropanoate

C6H12FNO2 — CID 22097696

IUPACpropyl 3-amino-3-fluoropropanoate
SMILESCCCOC(=O)CC(N)F
InChIInChI=1S/C6H12FNO2/c1-2-3-10-6(9)4-5(7)8/h5H,2-4,8H2,1H3
InChIKeyYZNZAJJEFNQJBZ-UHFFFAOYSA-N
MW149.16 g/mol
LogP0.58
Rot. Bonds4

About propyl 3-amino-3-fluoropropanoate

propyl 3-amino-3-fluoropropanoate (PubChem CID 22097696) has the molecular formula C6H12FNO2 and a molecular weight of 149.16 g/mol. Its IUPAC name is propyl 3-amino-3-fluoropropanoate.

Molecular Properties

Compound Namepropyl 3-amino-3-fluoropropanoate
PubChem CID22097696
Molecular FormulaC6H12FNO2
Molecular Weight149.16 g/mol
Exact Mass149.09
IUPAC Namepropyl 3-amino-3-fluoropropanoate
SMILESCCCOC(=O)CC(N)F
InChIInChI=1S/C6H12FNO2/c1-2-3-10-6(9)4-5(7)8/h5H,2-4,8H2,1H3
InChIKeyYZNZAJJEFNQJBZ-UHFFFAOYSA-N
XLogP0.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

beta-Alanine, ethyl ester, hydrochloride
CID 458475
Ethyl 3-aminopropanoate
CID 419889
Ethyl 3-aminobutyrate
CID 98103
Methyl 3-aminopropanoate hydrochloride
CID 2734767
Methyl beta-alanate
CID 192794
Ethyl 3-(methylamino)propanoate
CID 541480
(3-Ethoxy-3-oxopropyl)azanium chloride
CID 10855676
Ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
Ethyl 3-amino-2-methylpropanoate hydrochloride
CID 19611788
Propan-2-yl 3-aminopropanoate hydrochloride
CID 42920716
Ethyl 3-amino-2,2-difluoropropanoate hydrochloride
CID 49853527
Methyl 3-amino-2-fluoropropanoate hydrochloride
CID 76026949

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-3-fluoropropanoate?
The IUPAC name of propyl 3-amino-3-fluoropropanoate (CID 22097696) is propyl 3-amino-3-fluoropropanoate.
What is the SMILES notation for propyl 3-amino-3-fluoropropanoate?
The canonical SMILES for propyl 3-amino-3-fluoropropanoate is CCCOC(=O)CC(N)F.
What is the InChIKey of propyl 3-amino-3-fluoropropanoate?
The InChIKey is YZNZAJJEFNQJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO2/c1-2-3-10-6(9)4-5(7)8/h5H,2-4,8H2,1H3.
What are the key properties of propyl 3-amino-3-fluoropropanoate?
propyl 3-amino-3-fluoropropanoate has a molecular weight of 149.16 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-3-fluoropropanoate is sourced from PubChem (CID 22097696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).