1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid

C19H35NO4 — CID 118374863

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid
SMILESCCCCCCCCC1CCN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-15-12-13-20(14-16(15)17(21)22)18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,21,22)
InChIKeyHCPWTXIBJDDYHA-UHFFFAOYSA-N
MW341.49 g/mol
LogP4.69
Rot. Bonds8

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid (PubChem CID 118374863) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid
PubChem CID118374863
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid
SMILESCCCCCCCCC1CCN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-15-12-13-20(14-16(15)17(21)22)18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,21,22)
InChIKeyHCPWTXIBJDDYHA-UHFFFAOYSA-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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Related Compounds

2-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}cyclopentane-1-carboxylic acid
CID 138039617
3-{1-[(Tert-butoxy)carbonyl]piperidin-3-yl}butanoic acid
CID 71691535
3-((3S)-1-((tert-butoxy)carbonyl)piperidin-3-yl)propanoic acid
CID 1502091
3-[(3R)-1-[(tert-butoxy)carbonyl]piperidin-3-yl]propanoic acid
CID 1502092
1-Boc-piperidin-3-yl-propionic acid
CID 2756824
4-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)butanoic acid
CID 10400987
5-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)pentanoic acid
CID 10731873
6-((Tert-butoxy)carbonyl)-6-azaspiro(3.5)nonane-2-carboxylic acid
CID 56962181
2-[(3R,4S)-1-[(tert-butoxy)carbonyl]-3-ethylpiperidin-4-yl]acetic acid
CID 57149143
8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 66801490
6-((Tert-butoxy)carbonyl)-6-azaspiro(3.5)nonane-8-carboxylic acid
CID 121604182
1-[(Tert-butoxy)carbonyl]-1-azaspiro[5.5]undecane-3-carboxylic acid
CID 145874626

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid (CID 118374863) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid is CCCCCCCCC1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid?
The InChIKey is HCPWTXIBJDDYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-15-12-13-20(14-16(15)17(21)22)18(23)24-19(2,3)4/h15-16H,5-14H2,1-4H3,(H,21,22).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-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 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpiperidine-3-carboxylic acid is sourced from PubChem (CID 118374863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).