1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea

C16H22FN3O3 — CID 95353670

IUPAC1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea
SMILESCOC[C@H](C)NC(=O)N[C@H]1CCCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C16H22FN3O3/c1-11(10-23-2)18-16(22)19-14-7-4-8-20(15(14)21)13-6-3-5-12(17)9-13/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H2,18,19,22)/t11-,14-/m0/s1
InChIKeyWHIAMNXTLMEIIC-FZMZJTMJSA-N
MW323.37 g/mol
LogP1.66
Rot. Bonds5

About 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea

1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea (PubChem CID 95353670) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea
PubChem CID95353670
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea
SMILESCOC[C@H](C)NC(=O)N[C@H]1CCCN(c2cccc(F)c2)C1=O
InChIInChI=1S/C16H22FN3O3/c1-11(10-23-2)18-16(22)19-14-7-4-8-20(15(14)21)13-6-3-5-12(17)9-13/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H2,18,19,22)/t11-,14-/m0/s1
InChIKeyWHIAMNXTLMEIIC-FZMZJTMJSA-N
XLogP1.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea?
The IUPAC name of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea (CID 95353670) is 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea.
What is the SMILES notation for 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea?
The canonical SMILES for 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea is COC[C@H](C)NC(=O)N[C@H]1CCCN(c2cccc(F)c2)C1=O.
What is the InChIKey of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea?
The InChIKey is WHIAMNXTLMEIIC-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-11(10-23-2)18-16(22)19-14-7-4-8-20(15(14)21)13-6-3-5-12(17)9-13/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H2,18,19,22)/t11-,14-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea?
1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea has a molecular weight of 323.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea is sourced from PubChem (CID 95353670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).