tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate

C14H26F2N2O2 — CID 129204676

IUPACtert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC(N)CCN1CCCC(F)C1F
InChIInChI=1S/C14H26F2N2O2/c1-14(2,3)20-12(19)9-10(17)6-8-18-7-4-5-11(15)13(18)16/h10-11,13H,4-9,17H2,1-3H3
InChIKeyMDJMGEJKKOZXJV-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.17
Rot. Bonds5

About tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate

tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate (PubChem CID 129204676) has the molecular formula C14H26F2N2O2 and a molecular weight of 292.37 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate
PubChem CID129204676
Molecular FormulaC14H26F2N2O2
Molecular Weight292.37 g/mol
Exact Mass292.20
IUPAC Nametert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)CC(N)CCN1CCCC(F)C1F
InChIInChI=1S/C14H26F2N2O2/c1-14(2,3)20-12(19)9-10(17)6-8-18-7-4-5-11(15)13(18)16/h10-11,13H,4-9,17H2,1-3H3
InChIKeyMDJMGEJKKOZXJV-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-amino-5-(2-oxopiperidin-1-yl)pentanoate
CID 129204552
tert-butyl (3S)-3-aminodecanoate
CID 165357180
tert-butyl 2-[2-(1-aminoethyl)piperidin-1-yl]acetate
CID 63255220
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl 2-(2-ethylpyrrolidin-1-yl)acetate
CID 67953868
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-(3-aminopiperidin-1-yl)propanoate
CID 116662806
tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate
CID 11109736
tert-butyl 2-[2-(1-hydroxyethyl)piperidin-1-yl]acetate
CID 111106840
methyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 155797910
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate?
The IUPAC name of tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate (CID 129204676) is tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate.
What is the SMILES notation for tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate?
The canonical SMILES for tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate is CC(C)(C)OC(=O)CC(N)CCN1CCCC(F)C1F.
What is the InChIKey of tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate?
The InChIKey is MDJMGEJKKOZXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N2O2/c1-14(2,3)20-12(19)9-10(17)6-8-18-7-4-5-11(15)13(18)16/h10-11,13H,4-9,17H2,1-3H3.
What are the key properties of tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate?
tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate has a molecular weight of 292.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate is sourced from PubChem (CID 129204676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).