sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate

C15H21NaO4 — CID 173000744

IUPACsodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.O.[H-].[Na+]
InChIInChI=1S/C15H18O3.Na.H2O.H/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;1H2;/q;+1;;-1
InChIKeyUIJYSKITIAAQOQ-UHFFFAOYSA-N
MW288.32 g/mol
LogP-0.92
Rot. Bonds4

About sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate

sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate (PubChem CID 173000744) has the molecular formula C15H21NaO4 and a molecular weight of 288.32 g/mol. Its IUPAC name is sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate.

Molecular Properties

Compound Namesodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate
PubChem CID173000744
Molecular FormulaC15H21NaO4
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Namesodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.O.[H-].[Na+]
InChIInChI=1S/C15H18O3.Na.H2O.H/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;1H2;/q;+1;;-1
InChIKeyUIJYSKITIAAQOQ-UHFFFAOYSA-N
XLogP-0.92
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethylethanamine;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735846
2-(2-hydroxyethylamino)ethanol;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 71735844
2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
CID 118474303
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 86638662
(2S)-N-[(1S)-2-hydroxy-1-phenylethyl]-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 124846639
(2S)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 124846636
(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
CID 110204106
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
2-[[4-(chloromethyl)phenyl]methyl]cyclopentan-1-one;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanenitrile
CID 158589542
(2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 10037656
2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 13148395
(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 97266360

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate?
The IUPAC name of sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate (CID 173000744) is sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate.
What is the SMILES notation for sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate?
The canonical SMILES for sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate is CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate?
The InChIKey is UIJYSKITIAAQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3.Na.H2O.H/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;1H2;/q;+1;;-1.
What are the key properties of sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate?
sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate has a molecular weight of 288.32 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;hydrate is sourced from PubChem (CID 173000744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).