tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H25N5O4 — CID 142396082

IUPACtert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(O)ccc(-n4cccn4)c3o1)C2
InChIInChI=1S/C21H25N5O4/c1-21(2,3)30-20(28)26-13-5-6-14(26)12-24(11-13)19-23-17-16(27)8-7-15(18(17)29-19)25-10-4-9-22-25/h4,7-10,13-14,27H,5-6,11-12H2,1-3H3
InChIKeyQRTNLHBIQVOBFO-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396082) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID142396082
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nametert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(O)ccc(-n4cccn4)c3o1)C2
InChIInChI=1S/C21H25N5O4/c1-21(2,3)30-20(28)26-13-5-6-14(26)12-24(11-13)19-23-17-16(27)8-7-15(18(17)29-19)25-10-4-9-22-25/h4,7-10,13-14,27H,5-6,11-12H2,1-3H3
InChIKeyQRTNLHBIQVOBFO-UHFFFAOYSA-N
XLogP3.31
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396152
tert-butyl 3-(7-bromo-4-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396291
tert-butyl 3-[7-(5-fluoro-2-pyridinyl)-4-hydroxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396388
tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396302
tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396625
tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395735
tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142395827
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142395956
tert-butyl 3-[7-bromo-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 159504508
tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396542
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid
CID 142395928
tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396082) is tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(O)ccc(-n4cccn4)c3o1)C2.
What is the InChIKey of tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QRTNLHBIQVOBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-21(2,3)30-20(28)26-13-5-6-14(26)12-24(11-13)19-23-17-16(27)8-7-15(18(17)29-19)25-10-4-9-22-25/h4,7-10,13-14,27H,5-6,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142396082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).