1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea

C17H23F2N3O2 — CID 129421262

IUPAC1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@@H]1OCC[C@@H]1NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H23F2N3O2/c1-11-16(5-7-24-11)21-17(23)20-9-12-4-6-22(10-12)13-2-3-14(18)15(19)8-13/h2-3,8,11-12,16H,4-7,9-10H2,1H3,(H2,20,21,23)/t11-,12+,16-/m0/s1
InChIKeyAJBHWWRHWLCQJB-OZVIIMIRSA-N
MW339.39 g/mol
LogP2.27
Rot. Bonds4

About 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea

1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea (PubChem CID 129421262) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
PubChem CID129421262
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@@H]1OCC[C@@H]1NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H23F2N3O2/c1-11-16(5-7-24-11)21-17(23)20-9-12-4-6-22(10-12)13-2-3-14(18)15(19)8-13/h2-3,8,11-12,16H,4-7,9-10H2,1H3,(H2,20,21,23)/t11-,12+,16-/m0/s1
InChIKeyAJBHWWRHWLCQJB-OZVIIMIRSA-N
XLogP2.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
The IUPAC name of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea (CID 129421262) is 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea.
What is the SMILES notation for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
The canonical SMILES for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea is C[C@@H]1OCC[C@@H]1NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
The InChIKey is AJBHWWRHWLCQJB-OZVIIMIRSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-11-16(5-7-24-11)21-17(23)20-9-12-4-6-22(10-12)13-2-3-14(18)15(19)8-13/h2-3,8,11-12,16H,4-7,9-10H2,1H3,(H2,20,21,23)/t11-,12+,16-/m0/s1.
What are the key properties of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea?
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea has a molecular weight of 339.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea is sourced from PubChem (CID 129421262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).