5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

C17H30N2O4 — CID 126839402

IUPAC5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCO[C@@H]1C[C@H](CN2CCCC2)N(C(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C17H30N2O4/c1-17(2,10-16(21)22)9-15(20)19-12-14(23-3)8-13(19)11-18-6-4-5-7-18/h13-14H,4-12H2,1-3H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyIWFFYNOVUUQTDK-ZIAGYGMSSA-N
MW326.44 g/mol
LogP1.59
Rot. Bonds7

About 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 126839402) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID126839402
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCO[C@@H]1C[C@H](CN2CCCC2)N(C(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C17H30N2O4/c1-17(2,10-16(21)22)9-15(20)19-12-14(23-3)8-13(19)11-18-6-4-5-7-18/h13-14H,4-12H2,1-3H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyIWFFYNOVUUQTDK-ZIAGYGMSSA-N
XLogP1.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128989732
ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid
CID 171500263
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 128989764
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 128989723
2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025883
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 128989784
5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 116634322
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55135986
5-[2-(2-hydroxyethyl)piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55156728
(4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 128989413
(4-aminopyrimidin-5-yl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 128989672
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 82747297

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 126839402) is 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CO[C@@H]1C[C@H](CN2CCCC2)N(C(=O)CC(C)(C)CC(=O)O)C1.
What is the InChIKey of 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is IWFFYNOVUUQTDK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-17(2,10-16(21)22)9-15(20)19-12-14(23-3)8-13(19)11-18-6-4-5-7-18/h13-14H,4-12H2,1-3H3,(H,21,22)/t13-,14-/m1/s1.
What are the key properties of 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 326.44 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 126839402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).