tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate

C15H27BrN2O3 — CID 68619972

IUPACtert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)C1(Br)C1CCNCC1
InChIInChI=1S/C15H27BrN2O3/c1-14(2,3)21-13(20)18-10-4-5-12(19)15(18,16)11-6-8-17-9-7-11/h11-12,17,19H,4-10H2,1-3H3/t12-,15?/m0/s1
InChIKeyDVEAXZXTBUQODM-SFVWDYPZSA-N
MW363.30 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate

tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate (PubChem CID 68619972) has the molecular formula C15H27BrN2O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate
PubChem CID68619972
Molecular FormulaC15H27BrN2O3
Molecular Weight363.30 g/mol
Exact Mass362.12
IUPAC Nametert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)C1(Br)C1CCNCC1
InChIInChI=1S/C15H27BrN2O3/c1-14(2,3)21-13(20)18-10-4-5-12(19)15(18,16)11-6-8-17-9-7-11/h11-12,17,19H,4-10H2,1-3H3/t12-,15?/m0/s1
InChIKeyDVEAXZXTBUQODM-SFVWDYPZSA-N
XLogP2.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate (CID 68619972) is tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O)C1(Br)C1CCNCC1.
What is the InChIKey of tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate?
The InChIKey is DVEAXZXTBUQODM-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H27BrN2O3/c1-14(2,3)21-13(20)18-10-4-5-12(19)15(18,16)11-6-8-17-9-7-11/h11-12,17,19H,4-10H2,1-3H3/t12-,15?/m0/s1.
What are the key properties of tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate?
tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate has a molecular weight of 363.30 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-bromo-3-hydroxy-2-piperidin-4-ylpiperidine-1-carboxylate is sourced from PubChem (CID 68619972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).