1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride

C20H40ClNO4 — CID 69154608

IUPAC1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride
SMILESCC(C)(C)C12CCC(CC(O)C1)N2C(=O)O.CCCCCC(O)CC.Cl
InChIInChI=1S/C12H21NO3.C8H18O.ClH/c1-11(2,3)12-5-4-8(6-9(14)7-12)13(12)10(15)16;1-3-5-6-7-8(9)4-2;/h8-9,14H,4-7H2,1-3H3,(H,15,16);8-9H,3-7H2,1-2H3;1H
InChIKeyRZSHNEDOIGUEHQ-UHFFFAOYSA-N
MW394.00 g/mol
LogP4.83
Rot. Bonds5

About 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride

1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride (PubChem CID 69154608) has the molecular formula C20H40ClNO4 and a molecular weight of 394.00 g/mol. Its IUPAC name is 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride
PubChem CID69154608
Molecular FormulaC20H40ClNO4
Molecular Weight394.00 g/mol
Exact Mass393.26
IUPAC Name1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride
SMILESCC(C)(C)C12CCC(CC(O)C1)N2C(=O)O.CCCCCC(O)CC.Cl
InChIInChI=1S/C12H21NO3.C8H18O.ClH/c1-11(2,3)12-5-4-8(6-9(14)7-12)13(12)10(15)16;1-3-5-6-7-8(9)4-2;/h8-9,14H,4-7H2,1-3H3,(H,15,16);8-9H,3-7H2,1-2H3;1H
InChIKeyRZSHNEDOIGUEHQ-UHFFFAOYSA-N
XLogP4.83
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

octan-3-yl 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69154607
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448
icosan-3-ol
CID 14940768
icosane-3,10-diol
CID 141217833
dodecan-3-ol;propane
CID 159624658
octan-3-ol;propan-2-ol;silane
CID 174446163
(3R)-3-hydroxytriacontan-11-one
CID 163074404
1-[6-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
CID 90941493
5-hydroxy-2-octylundecanoic acid
CID 57125761
2-(4-hydroxy-2-oxopyrrolidin-1-yl)octanoic acid
CID 168701551
2-(10-hydroxyhexadecyl)hexacosanoic acid
CID 87612746
2-dodecyl-14-hydroxyicosanoic acid
CID 87612369

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride?
The IUPAC name of 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride (CID 69154608) is 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride is CC(C)(C)C12CCC(CC(O)C1)N2C(=O)O.CCCCCC(O)CC.Cl.
What is the InChIKey of 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride?
The InChIKey is RZSHNEDOIGUEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.C8H18O.ClH/c1-11(2,3)12-5-4-8(6-9(14)7-12)13(12)10(15)16;1-3-5-6-7-8(9)4-2;/h8-9,14H,4-7H2,1-3H3,(H,15,16);8-9H,3-7H2,1-2H3;1H.
What are the key properties of 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride?
1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride has a molecular weight of 394.00 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid;octan-3-ol;hydrochloride is sourced from PubChem (CID 69154608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).