tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate

C23H31N2O3+ — CID 178161354

IUPACtert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@H](Oc2cc[n+](Cc3ccccc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N2O3/c1-18-16-21(12-15-25(18)22(26)28-23(2,3)4)27-20-10-13-24(14-11-20)17-19-8-6-5-7-9-19/h5-11,13-14,18,21H,12,15-17H2,1-4H3/q+1/t18-,21+/m0/s1
InChIKeyAQGBCQTUCCRTAG-GHTZIAJQSA-N
MW383.51 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate (PubChem CID 178161354) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate
PubChem CID178161354
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Nametert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@H](Oc2cc[n+](Cc3ccccc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N2O3/c1-18-16-21(12-15-25(18)22(26)28-23(2,3)4)27-20-10-13-24(14-11-20)17-19-8-6-5-7-9-19/h5-11,13-14,18,21H,12,15-17H2,1-4H3/q+1/t18-,21+/m0/s1
InChIKeyAQGBCQTUCCRTAG-GHTZIAJQSA-N
XLogP4.19
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
CID 67517849
tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate
CID 175474929
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078
tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate
CID 163550329
1-O-tert-butyl 2-O-methyl (2R)-4-(4-fluorophenoxy)piperidine-1,2-dicarboxylate
CID 176761508
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
CID 118209044
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate (CID 178161354) is tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@H](Oc2cc[n+](Cc3ccccc3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate?
The InChIKey is AQGBCQTUCCRTAG-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H31N2O3/c1-18-16-21(12-15-25(18)22(26)28-23(2,3)4)27-20-10-13-24(14-11-20)17-19-8-6-5-7-9-19/h5-11,13-14,18,21H,12,15-17H2,1-4H3/q+1/t18-,21+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 178161354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).