butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one

C23H39NO4 — CID 143234996

IUPACbutanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one
SMILESCCCC(=O)O.CC[C@H](C)CN1C(=O)CCC[C@@H]1CCC(O)CC1=CC=CC1
InChIInChI=1S/C19H31NO2.C4H8O2/c1-3-15(2)14-20-17(9-6-10-19(20)22)11-12-18(21)13-16-7-4-5-8-16;1-2-3-4(5)6/h4-5,7,15,17-18,21H,3,6,8-14H2,1-2H3;2-3H2,1H3,(H,5,6)/t15-,17+,18?;/m0./s1
InChIKeyWCFKKJSNNCDDBV-UJJAFLSNSA-N
MW393.57 g/mol
LogP4.70
Rot. Bonds10

About butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one

butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one (PubChem CID 143234996) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one.

Molecular Properties

Compound Namebutanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one
PubChem CID143234996
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Namebutanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one
SMILESCCCC(=O)O.CC[C@H](C)CN1C(=O)CCC[C@@H]1CCC(O)CC1=CC=CC1
InChIInChI=1S/C19H31NO2.C4H8O2/c1-3-15(2)14-20-17(9-6-10-19(20)22)11-12-18(21)13-16-7-4-5-8-16;1-2-3-4(5)6/h4-5,7,15,17-18,21H,3,6,8-14H2,1-2H3;2-3H2,1H3,(H,5,6)/t15-,17+,18?;/m0./s1
InChIKeyWCFKKJSNNCDDBV-UJJAFLSNSA-N
XLogP4.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one?
The IUPAC name of butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one (CID 143234996) is butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one.
What is the SMILES notation for butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one?
The canonical SMILES for butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one is CCCC(=O)O.CC[C@H](C)CN1C(=O)CCC[C@@H]1CCC(O)CC1=CC=CC1.
What is the InChIKey of butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one?
The InChIKey is WCFKKJSNNCDDBV-UJJAFLSNSA-N. The full InChI is InChI=1S/C19H31NO2.C4H8O2/c1-3-15(2)14-20-17(9-6-10-19(20)22)11-12-18(21)13-16-7-4-5-8-16;1-2-3-4(5)6/h4-5,7,15,17-18,21H,3,6,8-14H2,1-2H3;2-3H2,1H3,(H,5,6)/t15-,17+,18?;/m0./s1.
What are the key properties of butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one?
butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one has a molecular weight of 393.57 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;(6R)-6-(4-cyclopenta-1,3-dien-1-yl-3-hydroxybutyl)-1-[(2S)-2-methylbutyl]piperidin-2-one is sourced from PubChem (CID 143234996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).