1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione

C15H27NO4 — CID 144812070

IUPAC1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione
SMILESCO[C@H]1C[C@H](CO)N(C(=O)C(C)(C)CC(C)C(C)=O)C1
InChIInChI=1S/C15H27NO4/c1-10(11(2)18)7-15(3,4)14(19)16-8-13(20-5)6-12(16)9-17/h10,12-13,17H,6-9H2,1-5H3/t10?,12-,13+/m1/s1
InChIKeyYBYKFUFDXGOBSR-SOYIIFOFSA-N
MW285.38 g/mol
LogP1.24
Rot. Bonds6

About 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione

1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione (PubChem CID 144812070) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione.

Molecular Properties

Compound Name1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione
PubChem CID144812070
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione
SMILESCO[C@H]1C[C@H](CO)N(C(=O)C(C)(C)CC(C)C(C)=O)C1
InChIInChI=1S/C15H27NO4/c1-10(11(2)18)7-15(3,4)14(19)16-8-13(20-5)6-12(16)9-17/h10,12-13,17H,6-9H2,1-5H3/t10?,12-,13+/m1/s1
InChIKeyYBYKFUFDXGOBSR-SOYIIFOFSA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxamide
CID 127011619
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 128984924
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 128985419
1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 87828484
1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
CID 59730691
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 128971128
propan-2-yl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708147
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128985416
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 128985521

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione?
The IUPAC name of 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione (CID 144812070) is 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione.
What is the SMILES notation for 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione?
The canonical SMILES for 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione is CO[C@H]1C[C@H](CO)N(C(=O)C(C)(C)CC(C)C(C)=O)C1.
What is the InChIKey of 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione?
The InChIKey is YBYKFUFDXGOBSR-SOYIIFOFSA-N. The full InChI is InChI=1S/C15H27NO4/c1-10(11(2)18)7-15(3,4)14(19)16-8-13(20-5)6-12(16)9-17/h10,12-13,17H,6-9H2,1-5H3/t10?,12-,13+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione?
1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione has a molecular weight of 285.38 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2,2,4-trimethylhexane-1,5-dione is sourced from PubChem (CID 144812070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).