tert-butyl 2-(aminomethyl)-3-fluoropropanoate

C8H16FNO2 — CID 105436896

IUPACtert-butyl 2-(aminomethyl)-3-fluoropropanoate
SMILESCC(C)(C)OC(=O)C(CN)CF
InChIInChI=1S/C8H16FNO2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5,10H2,1-3H3
InChIKeyGAKCOGDPZRJZGN-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.87
Rot. Bonds3

About tert-butyl 2-(aminomethyl)-3-fluoropropanoate

tert-butyl 2-(aminomethyl)-3-fluoropropanoate (PubChem CID 105436896) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-3-fluoropropanoate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-3-fluoropropanoate
PubChem CID105436896
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Nametert-butyl 2-(aminomethyl)-3-fluoropropanoate
SMILESCC(C)(C)OC(=O)C(CN)CF
InChIInChI=1S/C8H16FNO2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5,10H2,1-3H3
InChIKeyGAKCOGDPZRJZGN-UHFFFAOYSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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 2-(aminomethyl)butanoate
CID 65220536
Tert-butyl 3-amino-2-methylpropanoate hydrochloride
CID 122163749
2-Tert-butoxycarbonyl aminopropylamine
CID 57264254
tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 140273210
tert-butyl (2S,3S)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 140273324
Tert-butyl 3-amino-2,2-difluoropropanoate
CID 157629066
Tert-butyl 3-amino-3-fluoropropanoate
CID 174340385
Tert-butyl 2-methyl-3-(2,2,2-trifluoroethylamino)propanoate
CID 46318545

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-3-fluoropropanoate?
The IUPAC name of tert-butyl 2-(aminomethyl)-3-fluoropropanoate (CID 105436896) is tert-butyl 2-(aminomethyl)-3-fluoropropanoate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-3-fluoropropanoate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-3-fluoropropanoate is CC(C)(C)OC(=O)C(CN)CF.
What is the InChIKey of tert-butyl 2-(aminomethyl)-3-fluoropropanoate?
The InChIKey is GAKCOGDPZRJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 2-(aminomethyl)-3-fluoropropanoate?
tert-butyl 2-(aminomethyl)-3-fluoropropanoate has a molecular weight of 177.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)-3-fluoropropanoate is sourced from PubChem (CID 105436896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).