[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H17F2NO3 — CID 99778101

IUPAC[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(F)cc1F)N1C[C@@H](O)C[C@H]1CO
InChIInChI=1S/C15H17F2NO3/c16-8-1-2-11(14(17)3-8)12-5-13(12)15(21)18-6-10(20)4-9(18)7-19/h1-3,9-10,12-13,19-20H,4-7H2/t9-,10-,12-,13+/m0/s1
InChIKeyZGFAOJGZRPXAOV-XRRVDJEJSA-N
MW297.30 g/mol
LogP1.02
Rot. Bonds3

About [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 99778101) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID99778101
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(F)cc1F)N1C[C@@H](O)C[C@H]1CO
InChIInChI=1S/C15H17F2NO3/c16-8-1-2-11(14(17)3-8)12-5-13(12)15(21)18-6-10(20)4-9(18)7-19/h1-3,9-10,12-13,19-20H,4-7H2/t9-,10-,12-,13+/m0/s1
InChIKeyZGFAOJGZRPXAOV-XRRVDJEJSA-N
XLogP1.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 99778101) is [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C([C@@H]1C[C@H]1c1ccc(F)cc1F)N1C[C@@H](O)C[C@H]1CO.
What is the InChIKey of [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZGFAOJGZRPXAOV-XRRVDJEJSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-8-1-2-11(14(17)3-8)12-5-13(12)15(21)18-6-10(20)4-9(18)7-19/h1-3,9-10,12-13,19-20H,4-7H2/t9-,10-,12-,13+/m0/s1.
What are the key properties of [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 297.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99778101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).