N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C13H18N2O3 — CID 136587081

IUPACN-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CC(CO)C1)c1onc2c1CCCC2
InChIInChI=1S/C13H18N2O3/c16-7-8-5-9(6-8)14-13(17)12-10-3-1-2-4-11(10)15-18-12/h8-9,16H,1-7H2,(H,14,17)
InChIKeyBPLIQOJUAFCXRL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.05
Rot. Bonds3

About N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 136587081) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID136587081
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1CC(CO)C1)c1onc2c1CCCC2
InChIInChI=1S/C13H18N2O3/c16-7-8-5-9(6-8)14-13(17)12-10-3-1-2-4-11(10)15-18-12/h8-9,16H,1-7H2,(H,14,17)
InChIKeyBPLIQOJUAFCXRL-UHFFFAOYSA-N
XLogP1.05
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 136587081) is N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is O=C(NC1CC(CO)C1)c1onc2c1CCCC2.
What is the InChIKey of N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is BPLIQOJUAFCXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-7-8-5-9(6-8)14-13(17)12-10-3-1-2-4-11(10)15-18-12/h8-9,16H,1-7H2,(H,14,17).
What are the key properties of N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 136587081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).