1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one

C16H21N3O3 — CID 166733214

IUPAC1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1ccc2c(c1)n(C)c(=O)n2[C@H]1CCC(O)NC1=O
InChIInChI=1S/C16H21N3O3/c1-9(2)10-4-5-11-13(8-10)18(3)16(22)19(11)12-6-7-14(20)17-15(12)21/h4-5,8-9,12,14,20H,6-7H2,1-3H3,(H,17,21)/t12-,14?/m0/s1
InChIKeyBIQHFSVBQAQJSF-NBFOIZRFSA-N
MW303.36 g/mol
LogP1.23
Rot. Bonds2

About 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one

1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one (PubChem CID 166733214) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one
PubChem CID166733214
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1ccc2c(c1)n(C)c(=O)n2[C@H]1CCC(O)NC1=O
InChIInChI=1S/C16H21N3O3/c1-9(2)10-4-5-11-13(8-10)18(3)16(22)19(11)12-6-7-14(20)17-15(12)21/h4-5,8-9,12,14,20H,6-7H2,1-3H3,(H,17,21)/t12-,14?/m0/s1
InChIKeyBIQHFSVBQAQJSF-NBFOIZRFSA-N
XLogP1.23
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one (CID 166733214) is 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one is CC(C)c1ccc2c(c1)n(C)c(=O)n2[C@H]1CCC(O)NC1=O.
What is the InChIKey of 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one?
The InChIKey is BIQHFSVBQAQJSF-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-9(2)10-4-5-11-13(8-10)18(3)16(22)19(11)12-6-7-14(20)17-15(12)21/h4-5,8-9,12,14,20H,6-7H2,1-3H3,(H,17,21)/t12-,14?/m0/s1.
What are the key properties of 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one?
1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-6-hydroxy-2-oxopiperidin-3-yl]-3-methyl-5-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 166733214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).