2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide

C16H23FN4O2 — CID 97421394

IUPAC2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C16H23FN4O2/c1-20(2)14(22)9-23-11-16-5-3-4-12(16)8-21(10-16)15-18-6-13(17)7-19-15/h6-7,12H,3-5,8-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyMOKXWZPFIVPRFR-WBMJQRKESA-N
MW322.38 g/mol
LogP1.33
Rot. Bonds5

About 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide

2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide (PubChem CID 97421394) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
PubChem CID97421394
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2
InChIInChI=1S/C16H23FN4O2/c1-20(2)14(22)9-23-11-16-5-3-4-12(16)8-21(10-16)15-18-6-13(17)7-19-15/h6-7,12H,3-5,8-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyMOKXWZPFIVPRFR-WBMJQRKESA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide (CID 97421394) is 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide is CN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2.
What is the InChIKey of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
The InChIKey is MOKXWZPFIVPRFR-WBMJQRKESA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-20(2)14(22)9-23-11-16-5-3-4-12(16)8-21(10-16)15-18-6-13(17)7-19-15/h6-7,12H,3-5,8-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide has a molecular weight of 322.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97421394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).