tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate

C14H23BrF3NO3 — CID 104969729

IUPACtert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate
SMILESCC(OC1(CBr)CCCN(C(=O)OC(C)(C)C)C1)C(F)(F)F
InChIInChI=1S/C14H23BrF3NO3/c1-10(14(16,17)18)21-13(8-15)6-5-7-19(9-13)11(20)22-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyCNEZLBQTTVEYNV-UHFFFAOYSA-N
MW390.24 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate

tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate (PubChem CID 104969729) has the molecular formula C14H23BrF3NO3 and a molecular weight of 390.24 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate
PubChem CID104969729
Molecular FormulaC14H23BrF3NO3
Molecular Weight390.24 g/mol
Exact Mass389.08
IUPAC Nametert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate
SMILESCC(OC1(CBr)CCCN(C(=O)OC(C)(C)C)C1)C(F)(F)F
InChIInChI=1S/C14H23BrF3NO3/c1-10(14(16,17)18)21-13(8-15)6-5-7-19(9-13)11(20)22-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyCNEZLBQTTVEYNV-UHFFFAOYSA-N
XLogP4.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
CID 165494781
tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 165494512
tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
CID 104969613
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 63132149
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861
tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-amino-3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 115048296
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
CID 165492993
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate (CID 104969729) is tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate is CC(OC1(CBr)CCCN(C(=O)OC(C)(C)C)C1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate?
The InChIKey is CNEZLBQTTVEYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrF3NO3/c1-10(14(16,17)18)21-13(8-15)6-5-7-19(9-13)11(20)22-12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate has a molecular weight of 390.24 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate is sourced from PubChem (CID 104969729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).