octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H37NO3 — CID 69154607

IUPACoctan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCC(CC)OC(=O)N1C2CCC1(C(C)(C)C)CC(O)C2
InChIInChI=1S/C20H37NO3/c1-6-8-9-10-17(7-2)24-18(23)21-15-11-12-20(21,19(3,4)5)14-16(22)13-15/h15-17,22H,6-14H2,1-5H3
InChIKeyYSNGRANJAAGJFY-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.89
Rot. Bonds6

About octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69154607) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameoctan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID69154607
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nameoctan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCC(CC)OC(=O)N1C2CCC1(C(C)(C)C)CC(O)C2
InChIInChI=1S/C20H37NO3/c1-6-8-9-10-17(7-2)24-18(23)21-15-11-12-20(21,19(3,4)5)14-16(22)13-15/h15-17,22H,6-14H2,1-5H3
InChIKeyYSNGRANJAAGJFY-UHFFFAOYSA-N
XLogP4.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.89
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

1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride
CID 69154608
hexadecan-3-yl piperazine-1-carboxylate
CID 164597049
tridecan-3-yl cyclopropanecarboxylate
CID 549494
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
undecan-3-yl 2-ethylpiperidine-1-carboxylate
CID 175325020
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
[(3S)-nonan-3-yl] acetate
CID 76967958
dioctan-3-yl butanedioate
CID 22101652
henicosan-3-yl hydrogen carbonate
CID 87300438
decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate
CID 152502629
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 69154607) is octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCC(CC)OC(=O)N1C2CCC1(C(C)(C)C)CC(O)C2.
What is the InChIKey of octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YSNGRANJAAGJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-6-8-9-10-17(7-2)24-18(23)21-15-11-12-20(21,19(3,4)5)14-16(22)13-15/h15-17,22H,6-14H2,1-5H3.
What are the key properties of octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 339.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69154607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).