tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate

C17H23N3O3 — CID 20785686

IUPACtert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
SMILESCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2o1
InChIInChI=1S/C17H23N3O3/c1-12-18-14-6-5-13(11-15(14)22-12)19-7-9-20(10-8-19)16(21)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeySBSASRDYYYBDJP-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate

tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate (PubChem CID 20785686) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
PubChem CID20785686
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
SMILESCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2o1
InChIInChI=1S/C17H23N3O3/c1-12-18-14-6-5-13(11-15(14)22-12)19-7-9-20(10-8-19)16(21)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeySBSASRDYYYBDJP-UHFFFAOYSA-N
XLogP3.19
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-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 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate
CID 134255245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate (CID 20785686) is tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate is Cc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2o1.
What is the InChIKey of tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate?
The InChIKey is SBSASRDYYYBDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-18-14-6-5-13(11-15(14)22-12)19-7-9-20(10-8-19)16(21)23-17(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 20785686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).