[1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

C18H25N3O3 — CID 87605252

IUPAC[1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESCC(C)(C)C12CCC(CC(NC(=O)O)C1)N2c1ccc(C=O)cn1
InChIInChI=1S/C18H25N3O3/c1-17(2,3)18-7-6-14(8-13(9-18)20-16(23)24)21(18)15-5-4-12(11-22)10-19-15/h4-5,10-11,13-14,20H,6-9H2,1-3H3,(H,23,24)
InChIKeyHRFNNOLHMVXFOS-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.08
Rot. Bonds3

About [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

[1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 87605252) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
PubChem CID87605252
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESCC(C)(C)C12CCC(CC(NC(=O)O)C1)N2c1ccc(C=O)cn1
InChIInChI=1S/C18H25N3O3/c1-17(2,3)18-7-6-14(8-13(9-18)20-16(23)24)21(18)15-5-4-12(11-22)10-19-15/h4-5,10-11,13-14,20H,6-9H2,1-3H3,(H,23,24)
InChIKeyHRFNNOLHMVXFOS-UHFFFAOYSA-N
XLogP3.08
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The IUPAC name of [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 87605252) is [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The canonical SMILES for [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is CC(C)(C)C12CCC(CC(NC(=O)O)C1)N2c1ccc(C=O)cn1.
What is the InChIKey of [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The InChIKey is HRFNNOLHMVXFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-17(2,3)18-7-6-14(8-13(9-18)20-16(23)24)21(18)15-5-4-12(11-22)10-19-15/h4-5,10-11,13-14,20H,6-9H2,1-3H3,(H,23,24).
What are the key properties of [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
[1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 331.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 87605252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).