tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H27N3O3 — CID 155391251

IUPACtert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1cccc(CCCO)n1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-12-14-10-15(21)11-20(14)16-8-4-6-13(19-16)7-5-9-22/h4,6,8,14-15,22H,5,7,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyXZARQBICMGHUPH-HUUCEWRRSA-N
MW333.43 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 155391251) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID155391251
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1cccc(CCCO)n1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-12-14-10-15(21)11-20(14)16-8-4-6-13(19-16)7-5-9-22/h4,6,8,14-15,22H,5,7,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyXZARQBICMGHUPH-HUUCEWRRSA-N
XLogP2.20
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 155391251) is tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1cccc(CCCO)n1.
What is the InChIKey of tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XZARQBICMGHUPH-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-12-14-10-15(21)11-20(14)16-8-4-6-13(19-16)7-5-9-22/h4,6,8,14-15,22H,5,7,9-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 155391251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).