tert-butyl 3-amino-3-fluoropropanoate

C7H14FNO2 — CID 174340385

IUPACtert-butyl 3-amino-3-fluoropropanoate
SMILESCC(C)(C)OC(=O)CC(N)F
InChIInChI=1S/C7H14FNO2/c1-7(2,3)11-6(10)4-5(8)9/h5H,4,9H2,1-3H3
InChIKeyLHVRDCRDNWPQHT-UHFFFAOYSA-N
MW163.19 g/mol
LogP0.97
Rot. Bonds2

About tert-butyl 3-amino-3-fluoropropanoate

tert-butyl 3-amino-3-fluoropropanoate (PubChem CID 174340385) has the molecular formula C7H14FNO2 and a molecular weight of 163.19 g/mol. Its IUPAC name is tert-butyl 3-amino-3-fluoropropanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-fluoropropanoate
PubChem CID174340385
Molecular FormulaC7H14FNO2
Molecular Weight163.19 g/mol
Exact Mass163.10
IUPAC Nametert-butyl 3-amino-3-fluoropropanoate
SMILESCC(C)(C)OC(=O)CC(N)F
InChIInChI=1S/C7H14FNO2/c1-7(2,3)11-6(10)4-5(8)9/h5H,4,9H2,1-3H3
InChIKeyLHVRDCRDNWPQHT-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 50.97
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

tert-Butyl 3-aminopropanoate
CID 4192171
Tert-butyl 3-aminopropanoate hydrochloride
CID 16218890
Tert-butyl 3-amino-2,2-dimethylpropanoate
CID 15430260
tert-Butyl 3-amino-2-methylpropionate
CID 14557403
Tert-butyl 3-amino-2-methylpropanoate hydrochloride
CID 122163749
Ethyl 3-amino-2-fluoropropanoate
CID 14144830
ethyl (2R)-3-amino-2-fluoropropanoate
CID 14144832
Ethyl 3-amino-2-fluoro-2-methylpropanoate
CID 14273515
Tert-butyl 3-amino-2,4-difluorobutanoate
CID 20479085
Propyl 3-amino-3-fluoropropanoate
CID 22097696
Methyl (2R)-3-amino-2-fluoropropanoate
CID 53375231
Ethyl 3-amino-3-fluoropropanoate
CID 54111694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-fluoropropanoate?
The IUPAC name of tert-butyl 3-amino-3-fluoropropanoate (CID 174340385) is tert-butyl 3-amino-3-fluoropropanoate.
What is the SMILES notation for tert-butyl 3-amino-3-fluoropropanoate?
The canonical SMILES for tert-butyl 3-amino-3-fluoropropanoate is CC(C)(C)OC(=O)CC(N)F.
What is the InChIKey of tert-butyl 3-amino-3-fluoropropanoate?
The InChIKey is LHVRDCRDNWPQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2/c1-7(2,3)11-6(10)4-5(8)9/h5H,4,9H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-fluoropropanoate?
tert-butyl 3-amino-3-fluoropropanoate has a molecular weight of 163.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-fluoropropanoate is sourced from PubChem (CID 174340385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).