3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide

C13H20N2O2 — CID 42279718

IUPAC3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide
SMILESCC(C)CC(=O)Nc1onc2c1C[C@@H](C)CC2
InChIInChI=1S/C13H20N2O2/c1-8(2)6-12(16)14-13-10-7-9(3)4-5-11(10)15-17-13/h8-9H,4-7H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyGWHUCUSJIVMXBI-VIFPVBQESA-N
MW236.31 g/mol
LogP2.78
Rot. Bonds3

About 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide

3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide (PubChem CID 42279718) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide
PubChem CID42279718
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide
SMILESCC(C)CC(=O)Nc1onc2c1C[C@@H](C)CC2
InChIInChI=1S/C13H20N2O2/c1-8(2)6-12(16)14-13-10-7-9(3)4-5-11(10)15-17-13/h8-9H,4-7H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyGWHUCUSJIVMXBI-VIFPVBQESA-N
XLogP2.78
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide (CID 42279718) is 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide is CC(C)CC(=O)Nc1onc2c1C[C@@H](C)CC2.
What is the InChIKey of 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide?
The InChIKey is GWHUCUSJIVMXBI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)6-12(16)14-13-10-7-9(3)4-5-11(10)15-17-13/h8-9H,4-7H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide?
3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide has a molecular weight of 236.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide is sourced from PubChem (CID 42279718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).