propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C23H26N2O3 — CID 71263395

IUPACpropan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(-c2ccc3oc(C4CCN(C(=O)OC(C)C)CC4)nc3c2)cc1
InChIInChI=1S/C23H26N2O3/c1-15(2)27-23(26)25-12-10-18(11-13-25)22-24-20-14-19(8-9-21(20)28-22)17-6-4-16(3)5-7-17/h4-9,14-15,18H,10-13H2,1-3H3
InChIKeyJWAMLKFFWQUBGF-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.53
Rot. Bonds3

About propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 71263395) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID71263395
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namepropan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(-c2ccc3oc(C4CCN(C(=O)OC(C)C)CC4)nc3c2)cc1
InChIInChI=1S/C23H26N2O3/c1-15(2)27-23(26)25-12-10-18(11-13-25)22-24-20-14-19(8-9-21(20)28-22)17-6-4-16(3)5-7-17/h4-9,14-15,18H,10-13H2,1-3H3
InChIKeyJWAMLKFFWQUBGF-UHFFFAOYSA-N
XLogP5.53
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 71263395) is propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is Cc1ccc(-c2ccc3oc(C4CCN(C(=O)OC(C)C)CC4)nc3c2)cc1.
What is the InChIKey of propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JWAMLKFFWQUBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15(2)27-23(26)25-12-10-18(11-13-25)22-24-20-14-19(8-9-21(20)28-22)17-6-4-16(3)5-7-17/h4-9,14-15,18H,10-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71263395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).