4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C17H18FN3O2 — CID 136760400

IUPAC4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCC(=O)N1C[C@H](c2cc(=O)[nH]c(C)n2)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C17H18FN3O2/c1-10-19-16(7-17(23)20-10)14-9-21(11(2)22)8-13(14)12-5-3-4-6-15(12)18/h3-7,13-14H,8-9H2,1-2H3,(H,19,20,23)/t13-,14+/m1/s1
InChIKeyHCOHJYCQYLAXSK-KGLIPLIRSA-N
MW315.35 g/mol
LogP1.95
Rot. Bonds2

About 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760400) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760400
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCC(=O)N1C[C@H](c2cc(=O)[nH]c(C)n2)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C17H18FN3O2/c1-10-19-16(7-17(23)20-10)14-9-21(11(2)22)8-13(14)12-5-3-4-6-15(12)18/h3-7,13-14H,8-9H2,1-2H3,(H,19,20,23)/t13-,14+/m1/s1
InChIKeyHCOHJYCQYLAXSK-KGLIPLIRSA-N
XLogP1.95
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760400) is 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is CC(=O)N1C[C@H](c2cc(=O)[nH]c(C)n2)[C@@H](c2ccccc2F)C1.
What is the InChIKey of 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HCOHJYCQYLAXSK-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-10-19-16(7-17(23)20-10)14-9-21(11(2)22)8-13(14)12-5-3-4-6-15(12)18/h3-7,13-14H,8-9H2,1-2H3,(H,19,20,23)/t13-,14+/m1/s1.
What are the key properties of 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 315.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-1-acetyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).