methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate

C17H26N3O5+ — CID 172533746

IUPACmethyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[n+](O)c1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)19-9-5-7-12(11-19)18-14-13(15(21)24-4)8-6-10-20(14)23/h6,8,10,12,23H,5,7,9,11H2,1-4H3/p+1/t12-/m1/s1
InChIKeyRRLVFSXOQJRINW-GFCCVEGCSA-O
MW352.41 g/mol
LogP1.81
Rot. Bonds3

About methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate

methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate (PubChem CID 172533746) has the molecular formula C17H26N3O5+ and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate
PubChem CID172533746
Molecular FormulaC17H26N3O5+
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Namemethyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[n+](O)c1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)19-9-5-7-12(11-19)18-14-13(15(21)24-4)8-6-10-20(14)23/h6,8,10,12,23H,5,7,9,11H2,1-4H3/p+1/t12-/m1/s1
InChIKeyRRLVFSXOQJRINW-GFCCVEGCSA-O
XLogP1.81
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118043269
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate (CID 172533746) is methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate is COC(=O)c1ccc[n+](O)c1N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate?
The InChIKey is RRLVFSXOQJRINW-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)19-9-5-7-12(11-19)18-14-13(15(21)24-4)8-6-10-20(14)23/h6,8,10,12,23H,5,7,9,11H2,1-4H3/p+1/t12-/m1/s1.
What are the key properties of methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate?
methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 172533746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).