sodium 3-(ditert-butylcarbamoyl)phenolate

C15H22NNaO2 — CID 68983551

IUPACsodium 3-(ditert-butylcarbamoyl)phenolate
SMILESCC(C)(C)N(C(=O)c1cccc([O-])c1)C(C)(C)C.[Na+]
InChIInChI=1S/C15H23NO2.Na/c1-14(2,3)16(15(4,5)6)13(18)11-8-7-9-12(17)10-11;/h7-10,17H,1-6H3;/q;+1/p-1
InChIKeyLOAURTDNOWQMQD-UHFFFAOYSA-M
MW271.34 g/mol
LogP-0.20
Rot. Bonds1

About sodium 3-(ditert-butylcarbamoyl)phenolate

sodium 3-(ditert-butylcarbamoyl)phenolate (PubChem CID 68983551) has the molecular formula C15H22NNaO2 and a molecular weight of 271.34 g/mol. Its IUPAC name is sodium 3-(ditert-butylcarbamoyl)phenolate.

Molecular Properties

Compound Namesodium 3-(ditert-butylcarbamoyl)phenolate
PubChem CID68983551
Molecular FormulaC15H22NNaO2
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Namesodium 3-(ditert-butylcarbamoyl)phenolate
SMILESCC(C)(C)N(C(=O)c1cccc([O-])c1)C(C)(C)C.[Na+]
InChIInChI=1S/C15H23NO2.Na/c1-14(2,3)16(15(4,5)6)13(18)11-8-7-9-12(17)10-11;/h7-10,17H,1-6H3;/q;+1/p-1
InChIKeyLOAURTDNOWQMQD-UHFFFAOYSA-M
XLogP-0.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 3-acetylphenolate
CID 23687390
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
3-carboxyphenolate;N,N-diethylpropan-1-amine
CID 54677139
N,N-ditert-butyl-3-(3-cyanocyclobutyl)sulfonylbenzamide
CID 138466614
N-tert-butyl-3-cyclopropyl-N-methylbenzamide
CID 138467117
N-tert-butyl-N-methyl-3-(methylamino)benzamide
CID 115160852
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N-bromo-N-tert-butylbenzamide
CID 141466989

Frequently Asked Questions

What is the IUPAC name of sodium 3-(ditert-butylcarbamoyl)phenolate?
The IUPAC name of sodium 3-(ditert-butylcarbamoyl)phenolate (CID 68983551) is sodium 3-(ditert-butylcarbamoyl)phenolate.
What is the SMILES notation for sodium 3-(ditert-butylcarbamoyl)phenolate?
The canonical SMILES for sodium 3-(ditert-butylcarbamoyl)phenolate is CC(C)(C)N(C(=O)c1cccc([O-])c1)C(C)(C)C.[Na+].
What is the InChIKey of sodium 3-(ditert-butylcarbamoyl)phenolate?
The InChIKey is LOAURTDNOWQMQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO2.Na/c1-14(2,3)16(15(4,5)6)13(18)11-8-7-9-12(17)10-11;/h7-10,17H,1-6H3;/q;+1/p-1.
What are the key properties of sodium 3-(ditert-butylcarbamoyl)phenolate?
sodium 3-(ditert-butylcarbamoyl)phenolate has a molecular weight of 271.34 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(ditert-butylcarbamoyl)phenolate is sourced from PubChem (CID 68983551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).