2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone

C16H24N2O3 — CID 95852135

IUPAC2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2onc3c2C[C@@H](C)CC3)CC1
InChIInChI=1S/C16H24N2O3/c1-11-3-4-14-13(9-11)16(21-17-14)12-5-7-18(8-6-12)15(19)10-20-2/h11-12H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyPNEKBAZGMZBHJV-NSHDSACASA-N
MW292.38 g/mol
LogP2.15
Rot. Bonds3

About 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone

2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 95852135) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone
PubChem CID95852135
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2onc3c2C[C@@H](C)CC3)CC1
InChIInChI=1S/C16H24N2O3/c1-11-3-4-14-13(9-11)16(21-17-14)12-5-7-18(8-6-12)15(19)10-20-2/h11-12H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyPNEKBAZGMZBHJV-NSHDSACASA-N
XLogP2.15
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone (CID 95852135) is 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone is COCC(=O)N1CCC(c2onc3c2C[C@@H](C)CC3)CC1.
What is the InChIKey of 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is PNEKBAZGMZBHJV-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-3-4-14-13(9-11)16(21-17-14)12-5-7-18(8-6-12)15(19)10-20-2/h11-12H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 292.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95852135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).