tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate

C16H29FN2O5 — CID 166734745

IUPACtert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate
SMILESCC(C)[C@@H](N)COOC(=O)[C@@]1(F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29FN2O5/c1-11(2)12(18)9-22-24-13(20)16(17)7-6-8-19(10-16)14(21)23-15(3,4)5/h11-12H,6-10,18H2,1-5H3/t12-,16+/m0/s1
InChIKeyBSIRNEVVDRBDMR-BLLLJJGKSA-N
MW348.42 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate

tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate (PubChem CID 166734745) has the molecular formula C16H29FN2O5 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate
PubChem CID166734745
Molecular FormulaC16H29FN2O5
Molecular Weight348.42 g/mol
Exact Mass348.21
IUPAC Nametert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate
SMILESCC(C)[C@@H](N)COOC(=O)[C@@]1(F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29FN2O5/c1-11(2)12(18)9-22-24-13(20)16(17)7-6-8-19(10-16)14(21)23-15(3,4)5/h11-12H,6-10,18H2,1-5H3/t12-,16+/m0/s1
InChIKeyBSIRNEVVDRBDMR-BLLLJJGKSA-N
XLogP2.18
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate (CID 166734745) is tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate is CC(C)[C@@H](N)COOC(=O)[C@@]1(F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate?
The InChIKey is BSIRNEVVDRBDMR-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H29FN2O5/c1-11(2)12(18)9-22-24-13(20)16(17)7-6-8-19(10-16)14(21)23-15(3,4)5/h11-12H,6-10,18H2,1-5H3/t12-,16+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2R)-2-amino-3-methylbutyl]peroxycarbonyl-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 166734745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).