(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid

C19H35NO4 — CID 118374846

IUPAC(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid
SMILESCCCCCCCC[C@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-15-12-16(17(21)22)14-20(13-15)18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyFHMLBAYQLXXBTK-HOTGVXAUSA-N
MW341.49 g/mol
LogP4.69
Rot. Bonds8

About (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid

(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid (PubChem CID 118374846) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid
PubChem CID118374846
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid
SMILESCCCCCCCC[C@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-15-12-16(17(21)22)14-20(13-15)18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyFHMLBAYQLXXBTK-HOTGVXAUSA-N
XLogP4.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid (CID 118374846) is (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid is CCCCCCCC[C@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid?
The InChIKey is FHMLBAYQLXXBTK-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-15-12-16(17(21)22)14-20(13-15)18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid?
(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid has a molecular weight of 341.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-octylpiperidine-3-carboxylic acid is sourced from PubChem (CID 118374846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).