sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride

C16H21NaO5 — CID 174501394

IUPACsodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride
SMILESCCCCOC(=O)C1(C(=O)O)CC1(CO)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C16H20O5.Na.H/c1-2-3-9-21-14(20)16(13(18)19)10-15(16,11-17)12-7-5-4-6-8-12;;/h4-8,17H,2-3,9-11H2,1H3,(H,18,19);;/q;+1;-1
InChIKeyJKZFETCFFDZQFR-UHFFFAOYSA-N
MW316.33 g/mol
LogP-1.15
Rot. Bonds7

About sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride

sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride (PubChem CID 174501394) has the molecular formula C16H21NaO5 and a molecular weight of 316.33 g/mol. Its IUPAC name is sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride
PubChem CID174501394
Molecular FormulaC16H21NaO5
Molecular Weight316.33 g/mol
Exact Mass316.13
IUPAC Namesodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride
SMILESCCCCOC(=O)C1(C(=O)O)CC1(CO)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C16H20O5.Na.H/c1-2-3-9-21-14(20)16(13(18)19)10-15(16,11-17)12-7-5-4-6-8-12;;/h4-8,17H,2-3,9-11H2,1H3,(H,18,19);;/q;+1;-1
InChIKeyJKZFETCFFDZQFR-UHFFFAOYSA-N
XLogP-1.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl benzoate;dihydrochloride
CID 141031125
disodium;butyl hydrogen carbonate;hydride
CID 174632839
[(1S,2S)-2-butyl-2-methyl-1-phenylcyclopropyl]methanol
CID 101336318
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
butyl benzoate;methane
CID 174523775
butyl 1-[3-(carbamothioylamino)phenyl]-4-phenylpiperidine-4-carboxylate
CID 5277313
butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754

Frequently Asked Questions

What is the IUPAC name of sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride?
The IUPAC name of sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride (CID 174501394) is sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride.
What is the SMILES notation for sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride?
The canonical SMILES for sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride is CCCCOC(=O)C1(C(=O)O)CC1(CO)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride?
The InChIKey is JKZFETCFFDZQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5.Na.H/c1-2-3-9-21-14(20)16(13(18)19)10-15(16,11-17)12-7-5-4-6-8-12;;/h4-8,17H,2-3,9-11H2,1H3,(H,18,19);;/q;+1;-1.
What are the key properties of sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride?
sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride has a molecular weight of 316.33 g/mol, XLogP of -1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-butoxycarbonyl-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylic acid;hydride is sourced from PubChem (CID 174501394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).