1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C16H24N4O2 — CID 95758343

IUPAC1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1nccc(OC)n1
InChIInChI=1S/C16H24N4O2/c1-3-15(21)19-10-4-6-12(19)13-7-5-11-20(13)16-17-9-8-14(18-16)22-2/h8-9,12-13H,3-7,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyTWEGOJBUMPPFGH-OLZOCXBDSA-N
MW304.39 g/mol
LogP1.86
Rot. Bonds4

About 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95758343) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95758343
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1nccc(OC)n1
InChIInChI=1S/C16H24N4O2/c1-3-15(21)19-10-4-6-12(19)13-7-5-11-20(13)16-17-9-8-14(18-16)22-2/h8-9,12-13H,3-7,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyTWEGOJBUMPPFGH-OLZOCXBDSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95758343) is 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1nccc(OC)n1.
What is the InChIKey of 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is TWEGOJBUMPPFGH-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-3-15(21)19-10-4-6-12(19)13-7-5-11-20(13)16-17-9-8-14(18-16)22-2/h8-9,12-13H,3-7,10-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95758343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).