ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid

C23H47NO5 — CID 171500263

IUPACethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid
SMILESCC.CC.COCC1CC(OC)CN1C(=O)CC(C)(C)CC(C)(C)CCC(=O)O
InChIInChI=1S/C19H35NO5.2C2H6/c1-18(2,8-7-17(22)23)13-19(3,4)10-16(21)20-11-15(25-6)9-14(20)12-24-5;2*1-2/h14-15H,7-13H2,1-6H3,(H,22,23);2*1-2H3
InChIKeyGGCCWJBKGKMCTQ-UHFFFAOYSA-N
MW417.63 g/mol
LogP5.00
Rot. Bonds10

About ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid

ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid (PubChem CID 171500263) has the molecular formula C23H47NO5 and a molecular weight of 417.63 g/mol. Its IUPAC name is ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid.

Molecular Properties

Compound Nameethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid
PubChem CID171500263
Molecular FormulaC23H47NO5
Molecular Weight417.63 g/mol
Exact Mass417.35
IUPAC Nameethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid
SMILESCC.CC.COCC1CC(OC)CN1C(=O)CC(C)(C)CC(C)(C)CCC(=O)O
InChIInChI=1S/C19H35NO5.2C2H6/c1-18(2,8-7-17(22)23)13-19(3,4)10-16(21)20-11-15(25-6)9-14(20)12-24-5;2*1-2/h14-15H,7-13H2,1-6H3,(H,22,23);2*1-2H3
InChIKeyGGCCWJBKGKMCTQ-UHFFFAOYSA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid with MolForge

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Related Compounds

1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412
5-[(2R,4R)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 126839402
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
1-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyloctane-1,6-dione
CID 118494456
2-(cyclopropylmethoxy)-1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 128983185
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 154740365
tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229386
1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyl-9-[2-[2-(3-oxobutoxy)ethoxy]ethyldisulfanyl]decane-1,6-dione
CID 157154053
1-[(2S,4R)-4-ethoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 153365620
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
CID 156850282

Frequently Asked Questions

What is the IUPAC name of ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid?
The IUPAC name of ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid (CID 171500263) is ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid.
What is the SMILES notation for ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid?
The canonical SMILES for ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid is CC.CC.COCC1CC(OC)CN1C(=O)CC(C)(C)CC(C)(C)CCC(=O)O.
What is the InChIKey of ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid?
The InChIKey is GGCCWJBKGKMCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO5.2C2H6/c1-18(2,8-7-17(22)23)13-19(3,4)10-16(21)20-11-15(25-6)9-14(20)12-24-5;2*1-2/h14-15H,7-13H2,1-6H3,(H,22,23);2*1-2H3.
What are the key properties of ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid?
ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid has a molecular weight of 417.63 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid is sourced from PubChem (CID 171500263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).