tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H32N2O4 — CID 176790658

IUPACtert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(CC(O)CO)N(Cc1ccccc1)C2
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(26)23-16-9-10-18(23)19(11-17(25)14-24)22(13-16)12-15-7-5-4-6-8-15/h4-8,16-19,24-25H,9-14H2,1-3H3
InChIKeyLXPCUATYRRBSDS-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176790658) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176790658
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(CC(O)CO)N(Cc1ccccc1)C2
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(26)23-16-9-10-18(23)19(11-17(25)14-24)22(13-16)12-15-7-5-4-6-8-15/h4-8,16-19,24-25H,9-14H2,1-3H3
InChIKeyLXPCUATYRRBSDS-UHFFFAOYSA-N
XLogP2.38
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176790658) is tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(CC(O)CO)N(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LXPCUATYRRBSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-21(2,3)27-20(26)23-16-9-10-18(23)19(11-17(25)14-24)22(13-16)12-15-7-5-4-6-8-15/h4-8,16-19,24-25H,9-14H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176790658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).