1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea

C17H27N3O2S — CID 124829423

IUPAC1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@H](C[S@](C)=O)NC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C17H27N3O2S/c1-13-9-20(10-15-7-5-4-6-8-15)11-16(13)19-17(21)18-14(2)12-23(3)22/h4-8,13-14,16H,9-12H2,1-3H3,(H2,18,19,21)/t13-,14-,16+,23+/m1/s1
InChIKeyKLHHZDVRNCTFAR-GLVLWXLZSA-N
MW337.49 g/mol
LogP1.57
Rot. Bonds6

About 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea

1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea (PubChem CID 124829423) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
PubChem CID124829423
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@H](C[S@](C)=O)NC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C17H27N3O2S/c1-13-9-20(10-15-7-5-4-6-8-15)11-16(13)19-17(21)18-14(2)12-23(3)22/h4-8,13-14,16H,9-12H2,1-3H3,(H2,18,19,21)/t13-,14-,16+,23+/m1/s1
InChIKeyKLHHZDVRNCTFAR-GLVLWXLZSA-N
XLogP1.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 124868965
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea (CID 124829423) is 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea is C[C@H](C[S@](C)=O)NC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1C.
What is the InChIKey of 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is KLHHZDVRNCTFAR-GLVLWXLZSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13-9-20(10-15-7-5-4-6-8-15)11-16(13)19-17(21)18-14(2)12-23(3)22/h4-8,13-14,16H,9-12H2,1-3H3,(H2,18,19,21)/t13-,14-,16+,23+/m1/s1.
What are the key properties of 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea has a molecular weight of 337.49 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 124829423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).