1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea

C17H33N3O2 — CID 124855981

IUPAC1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
SMILESC[C@H](CC[C@@H]1CCCO1)NC(=O)N(C)[C@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C17H33N3O2/c1-13-12-19(3)10-9-16(13)20(4)17(21)18-14(2)7-8-15-6-5-11-22-15/h13-16H,5-12H2,1-4H3,(H,18,21)/t13-,14+,15-,16-/m0/s1
InChIKeyDGNGTOLYHVFCMW-FZKCQIBNSA-N
MW311.47 g/mol
LogP2.32
Rot. Bonds5

About 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea

1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea (PubChem CID 124855981) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
PubChem CID124855981
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
SMILESC[C@H](CC[C@@H]1CCCO1)NC(=O)N(C)[C@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C17H33N3O2/c1-13-12-19(3)10-9-16(13)20(4)17(21)18-14(2)7-8-15-6-5-11-22-15/h13-16H,5-12H2,1-4H3,(H,18,21)/t13-,14+,15-,16-/m0/s1
InChIKeyDGNGTOLYHVFCMW-FZKCQIBNSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
The IUPAC name of 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea (CID 124855981) is 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea.
What is the SMILES notation for 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
The canonical SMILES for 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea is C[C@H](CC[C@@H]1CCCO1)NC(=O)N(C)[C@H]1CCN(C)C[C@@H]1C.
What is the InChIKey of 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
The InChIKey is DGNGTOLYHVFCMW-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-13-12-19(3)10-9-16(13)20(4)17(21)18-14(2)7-8-15-6-5-11-22-15/h13-16H,5-12H2,1-4H3,(H,18,21)/t13-,14+,15-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea?
1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea has a molecular weight of 311.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea is sourced from PubChem (CID 124855981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).