(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

C13H15ClFNO3 — CID 128985191

IUPAC(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H15ClFNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(15)4-12(11)14/h2-4,9-10,17H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyOQGNCQCBPQIFAQ-UWVGGRQHSA-N
MW287.72 g/mol
LogP1.70
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 128985191) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID128985191
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H15ClFNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(15)4-12(11)14/h2-4,9-10,17H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyOQGNCQCBPQIFAQ-UWVGGRQHSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (CID 128985191) is (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is OQGNCQCBPQIFAQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(15)4-12(11)14/h2-4,9-10,17H,5-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 287.72 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 128985191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).