methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate

C17H33NO6 — CID 162122110

IUPACmethane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate
SMILESC.CC1CCN(C(=O)OCCC[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C16H29NO6.CH4/c1-10-5-7-17(8-6-10)16(21)22-9-3-4-12-14(19)15(20)13(18)11(2)23-12;/h10-15,18-20H,3-9H2,1-2H3;1H4/t11-,12-,13+,14+,15+;/m0./s1
InChIKeyZHNXRUAZKLYCNU-ASQHYVISSA-N
MW347.45 g/mol
LogP1.14
Rot. Bonds4

About methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate

methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate (PubChem CID 162122110) has the molecular formula C17H33NO6 and a molecular weight of 347.45 g/mol. Its IUPAC name is methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate
PubChem CID162122110
Molecular FormulaC17H33NO6
Molecular Weight347.45 g/mol
Exact Mass347.23
IUPAC Namemethane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate
SMILESC.CC1CCN(C(=O)OCCC[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C16H29NO6.CH4/c1-10-5-7-17(8-6-10)16(21)22-9-3-4-12-14(19)15(20)13(18)11(2)23-12;/h10-15,18-20H,3-9H2,1-2H3;1H4/t11-,12-,13+,14+,15+;/m0./s1
InChIKeyZHNXRUAZKLYCNU-ASQHYVISSA-N
XLogP1.14
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid
CID 59943527
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane
CID 157055858
3-bromopropyl 4-methylpiperidine-1-carboxylate
CID 103970714
but-3-ynyl 4-methylpiperidine-1-carboxylate
CID 89002890
2-(propylamino)ethyl 4-methylpiperidine-1-carboxylate
CID 79337921
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
CID 139571307
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
2-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]butyl]oxan-4-yl]oxyacetic acid
CID 10320135
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
ethyl 4-[acetyl-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122126

Frequently Asked Questions

What is the IUPAC name of methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate?
The IUPAC name of methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate (CID 162122110) is methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate.
What is the SMILES notation for methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate?
The canonical SMILES for methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate is C.CC1CCN(C(=O)OCCC[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC1.
What is the InChIKey of methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate?
The InChIKey is ZHNXRUAZKLYCNU-ASQHYVISSA-N. The full InChI is InChI=1S/C16H29NO6.CH4/c1-10-5-7-17(8-6-10)16(21)22-9-3-4-12-14(19)15(20)13(18)11(2)23-12;/h10-15,18-20H,3-9H2,1-2H3;1H4/t11-,12-,13+,14+,15+;/m0./s1.
What are the key properties of methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate?
methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 162122110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).