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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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).