sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate

C14H15ClNNaO6 — CID 66752918

IUPACsodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
SMILESCC(=O)OCOC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C14H16ClNO6.Na/c1-9(17)21-8-22-14(20)16-12(6-7-13(18)19)10-2-4-11(15)5-3-10;/h2-5,12H,6-8H2,1H3,(H,16,20)(H,18,19);/q;+1/p-1
InChIKeyWPMHHNXHYXWOKL-UHFFFAOYSA-M
MW351.72 g/mol
LogP-1.84
Rot. Bonds7

About sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate

sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate (PubChem CID 66752918) has the molecular formula C14H15ClNNaO6 and a molecular weight of 351.72 g/mol. Its IUPAC name is sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Namesodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
PubChem CID66752918
Molecular FormulaC14H15ClNNaO6
Molecular Weight351.72 g/mol
Exact Mass351.05
IUPAC Namesodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
SMILESCC(=O)OCOC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C14H16ClNO6.Na/c1-9(17)21-8-22-14(20)16-12(6-7-13(18)19)10-2-4-11(15)5-3-10;/h2-5,12H,6-8H2,1H3,(H,16,20)(H,18,19);/q;+1/p-1
InChIKeyWPMHHNXHYXWOKL-UHFFFAOYSA-M
XLogP-1.84
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 66842420
sodium 4-(4-chlorophenyl)-4-[(2-methyl-1-propanoyloxypropoxy)carbonylamino]butanoate
CID 66753375
sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
CID 66753606
4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium
CID 67200030
4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
CID 66842372
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
(4R)-4-azaniumyl-4-(4-chlorophenyl)butanoate
CID 28744424
N-[1-(4-chlorophenyl)-4-hydroxybutyl]acetamide
CID 143788152

Frequently Asked Questions

What is the IUPAC name of sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
The IUPAC name of sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate (CID 66752918) is sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate.
What is the SMILES notation for sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
The canonical SMILES for sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate is CC(=O)OCOC(=O)NC(CCC(=O)[O-])c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
The InChIKey is WPMHHNXHYXWOKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16ClNO6.Na/c1-9(17)21-8-22-14(20)16-12(6-7-13(18)19)10-2-4-11(15)5-3-10;/h2-5,12H,6-8H2,1H3,(H,16,20)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate?
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate has a molecular weight of 351.72 g/mol, XLogP of -1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate is sourced from PubChem (CID 66752918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).