(1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol

C10H12F2N2O2 — CID 141130303

IUPAC(1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
SMILESOCC1=C(F)[C@@H](N2C=C(F)C=NC2)C[C@H]1O
InChIInChI=1S/C10H12F2N2O2/c11-6-2-13-5-14(3-6)8-1-9(16)7(4-15)10(8)12/h2-3,8-9,15-16H,1,4-5H2/t8-,9+/m0/s1
InChIKeyZXCRHXQUHNOHNO-DTWKUNHWSA-N
MW230.21 g/mol
LogP0.49
Rot. Bonds2

About (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol

(1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol (PubChem CID 141130303) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
PubChem CID141130303
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name(1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
SMILESOCC1=C(F)[C@@H](N2C=C(F)C=NC2)C[C@H]1O
InChIInChI=1S/C10H12F2N2O2/c11-6-2-13-5-14(3-6)8-1-9(16)7(4-15)10(8)12/h2-3,8-9,15-16H,1,4-5H2/t8-,9+/m0/s1
InChIKeyZXCRHXQUHNOHNO-DTWKUNHWSA-N
XLogP0.49
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol?
The IUPAC name of (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol (CID 141130303) is (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol.
What is the SMILES notation for (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol?
The canonical SMILES for (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol is OCC1=C(F)[C@@H](N2C=C(F)C=NC2)C[C@H]1O.
What is the InChIKey of (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol?
The InChIKey is ZXCRHXQUHNOHNO-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c11-6-2-13-5-14(3-6)8-1-9(16)7(4-15)10(8)12/h2-3,8-9,15-16H,1,4-5H2/t8-,9+/m0/s1.
What are the key properties of (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol?
(1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol has a molecular weight of 230.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-fluoro-4-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 141130303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).