3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

C15H26F3N3O2 — CID 97306059

IUPAC3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCN(C[C@@H](O)C(F)(F)F)C(=O)N[C@H]1CCN(CC2CCCC2)C1
InChIInChI=1S/C15H26F3N3O2/c1-20(10-13(22)15(16,17)18)14(23)19-12-6-7-21(9-12)8-11-4-2-3-5-11/h11-13,22H,2-10H2,1H3,(H,19,23)/t12-,13+/m0/s1
InChIKeyQMEQRNYOPLSDFQ-QWHCGFSZSA-N
MW337.39 g/mol
LogP1.82
Rot. Bonds5

About 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 97306059) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

Compound Name3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
PubChem CID97306059
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC Name3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCN(C[C@@H](O)C(F)(F)F)C(=O)N[C@H]1CCN(CC2CCCC2)C1
InChIInChI=1S/C15H26F3N3O2/c1-20(10-13(22)15(16,17)18)14(23)19-12-6-7-21(9-12)8-11-4-2-3-5-11/h11-13,22H,2-10H2,1H3,(H,19,23)/t12-,13+/m0/s1
InChIKeyQMEQRNYOPLSDFQ-QWHCGFSZSA-N
XLogP1.82
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The IUPAC name of 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 97306059) is 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.
What is the SMILES notation for 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The canonical SMILES for 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is CN(C[C@@H](O)C(F)(F)F)C(=O)N[C@H]1CCN(CC2CCCC2)C1.
What is the InChIKey of 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The InChIKey is QMEQRNYOPLSDFQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c1-20(10-13(22)15(16,17)18)14(23)19-12-6-7-21(9-12)8-11-4-2-3-5-11/h11-13,22H,2-10H2,1H3,(H,19,23)/t12-,13+/m0/s1.
What are the key properties of 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?
3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 337.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 97306059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).