tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate

C20H27N3O4 — CID 51039194

IUPACtert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCc1ccc2oc(NC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C20H27N3O4/c1-13-5-6-16-15(11-13)21-18(26-16)22-17(24)12-14-7-9-23(10-8-14)19(25)27-20(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3,(H,21,22,24)
InChIKeyAUDMHRWHHICKMF-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 51039194) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID51039194
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCc1ccc2oc(NC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C20H27N3O4/c1-13-5-6-16-15(11-13)21-18(26-16)22-17(24)12-14-7-9-23(10-8-14)19(25)27-20(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3,(H,21,22,24)
InChIKeyAUDMHRWHHICKMF-UHFFFAOYSA-N
XLogP4.11
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate (CID 51039194) is tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate is Cc1ccc2oc(NC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1.
What is the InChIKey of tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is AUDMHRWHHICKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-5-6-16-15(11-13)21-18(26-16)22-17(24)12-14-7-9-23(10-8-14)19(25)27-20(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3,(H,21,22,24).
What are the key properties of tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 51039194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).