propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C16H24BrN3O4S — CID 137461196

IUPACpropan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(Br)n1
InChIInChI=1S/C16H24BrN3O4S/c1-11(2)24-16(21)20-9-5-7-13(19-25(3,22)23)14(20)10-12-6-4-8-15(17)18-12/h4,6,8,11,13-14,19H,5,7,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyZJLFHIQZIBILGV-ZIAGYGMSSA-N
MW434.36 g/mol
LogP2.31
Rot. Bonds5

About propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 137461196) has the molecular formula C16H24BrN3O4S and a molecular weight of 434.36 g/mol. Its IUPAC name is propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID137461196
Molecular FormulaC16H24BrN3O4S
Molecular Weight434.36 g/mol
Exact Mass433.07
IUPAC Namepropan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(Br)n1
InChIInChI=1S/C16H24BrN3O4S/c1-11(2)24-16(21)20-9-5-7-13(19-25(3,22)23)14(20)10-12-6-4-8-15(17)18-12/h4,6,8,11,13-14,19H,5,7,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyZJLFHIQZIBILGV-ZIAGYGMSSA-N
XLogP2.31
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(6-propan-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 137461992
propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-(naphthalen-2-ylmethyl)piperidine-1-carboxylate
CID 137461538
propan-2-yl 3-(dimethylsulfamoylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 137461606
propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate
CID 137469761
propan-2-yl (2R,3R)-2-[(6-phenyl-2-pyridinyl)methyl]-3-(2,2,2-trifluoroethylsulfonylamino)piperidine-1-carboxylate
CID 137460858
propan-2-yl (2S,3S)-3-(oxetan-3-ylsulfonylamino)-2-[(6-prop-1-en-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 137461706
propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate
CID 146294610
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(6-phenyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 137461285
2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461277
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460970
2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462199

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 137461196) is propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(Br)n1.
What is the InChIKey of propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is ZJLFHIQZIBILGV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24BrN3O4S/c1-11(2)24-16(21)20-9-5-7-13(19-25(3,22)23)14(20)10-12-6-4-8-15(17)18-12/h4,6,8,11,13-14,19H,5,7,9-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 434.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 137461196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).