methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate

C15H21NO3 — CID 67468852

IUPACmethyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1onc2c1CCCC2
InChIInChI=1S/C15H21NO3/c1-18-15(17)11-7-3-2-6-10(11)14-12-8-4-5-9-13(12)16-19-14/h10-11H,2-9H2,1H3
InChIKeySJYUTDBZBRJBBP-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.00
Rot. Bonds2

About methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate

methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate (PubChem CID 67468852) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate
PubChem CID67468852
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1onc2c1CCCC2
InChIInChI=1S/C15H21NO3/c1-18-15(17)11-7-3-2-6-10(11)14-12-8-4-5-9-13(12)16-19-14/h10-11H,2-9H2,1H3
InChIKeySJYUTDBZBRJBBP-UHFFFAOYSA-N
XLogP3.00
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate (CID 67468852) is methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate is COC(=O)C1CCCCC1c1onc2c1CCCC2.
What is the InChIKey of methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate?
The InChIKey is SJYUTDBZBRJBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-15(17)11-7-3-2-6-10(11)14-12-8-4-5-9-13(12)16-19-14/h10-11H,2-9H2,1H3.
What are the key properties of methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate?
methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67468852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).