3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane

C17H31NO7 — CID 157055858

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane
SMILESC.CC(=O)C1CCN(C(=O)OCCCC2OC(CO)C(O)C2O)CC1
InChIInChI=1S/C16H27NO7.CH4/c1-10(19)11-4-6-17(7-5-11)16(22)23-8-2-3-12-14(20)15(21)13(9-18)24-12;/h11-15,18,20-21H,2-9H2,1H3;1H4
InChIKeyAATAGRNVWWWFTH-UHFFFAOYSA-N
MW361.44 g/mol
LogP0.32
Rot. Bonds6

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane (PubChem CID 157055858) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane
PubChem CID157055858
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane
SMILESC.CC(=O)C1CCN(C(=O)OCCCC2OC(CO)C(O)C2O)CC1
InChIInChI=1S/C16H27NO7.CH4/c1-10(19)11-4-6-17(7-5-11)16(22)23-8-2-3-12-14(20)15(21)13(9-18)24-12;/h11-15,18,20-21H,2-9H2,1H3;1H4
InChIKeyAATAGRNVWWWFTH-UHFFFAOYSA-N
XLogP0.32
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propoxycarbonyl]piperidine-4-carboxylic acid
CID 59943527
methane;3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]propyl 4-methylpiperidine-1-carboxylate
CID 162122110
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
2-(hydroxymethyl)-6-(3-hydroxypropyl)oxane-3,4,5-triol
CID 59760904
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate
CID 67249716
6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-2,3,4,5-tetrol
CID 85179577
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
butyl 4-carbamimidoylpiperidine-1-carboxylate
CID 57232274
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

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane (CID 157055858) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane is C.CC(=O)C1CCN(C(=O)OCCCC2OC(CO)C(O)C2O)CC1.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane?
The InChIKey is AATAGRNVWWWFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7.CH4/c1-10(19)11-4-6-17(7-5-11)16(22)23-8-2-3-12-14(20)15(21)13(9-18)24-12;/h11-15,18,20-21H,2-9H2,1H3;1H4.
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane has a molecular weight of 361.44 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]propyl 4-acetylpiperidine-1-carboxylate;methane is sourced from PubChem (CID 157055858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).