(2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate

C16H23NO3 — CID 100921055

IUPAC(2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate
SMILESCC(C)(C)C(=O)C(C)(C)COC(=O)c1ccccc1N
InChIInChI=1S/C16H23NO3/c1-15(2,3)14(19)16(4,5)10-20-13(18)11-8-6-7-9-12(11)17/h6-9H,10,17H2,1-5H3
InChIKeyWNUMRYHIZZBDQJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.07
Rot. Bonds4

About (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate

(2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate (PubChem CID 100921055) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate.

Molecular Properties

Compound Name(2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate
PubChem CID100921055
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate
SMILESCC(C)(C)C(=O)C(C)(C)COC(=O)c1ccccc1N
InChIInChI=1S/C16H23NO3/c1-15(2,3)14(19)16(4,5)10-20-13(18)11-8-6-7-9-12(11)17/h6-9H,10,17H2,1-5H3
InChIKeyWNUMRYHIZZBDQJ-UHFFFAOYSA-N
XLogP3.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 2-bromobenzoate
CID 603297
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
CID 131740285
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
dodecyl 2-aminobenzoate
CID 5095316
(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
pent-3-enyl 2-aminobenzoate
CID 85151102

Frequently Asked Questions

What is the IUPAC name of (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate?
The IUPAC name of (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate (CID 100921055) is (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate.
What is the SMILES notation for (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate?
The canonical SMILES for (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate is CC(C)(C)C(=O)C(C)(C)COC(=O)c1ccccc1N.
What is the InChIKey of (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate?
The InChIKey is WNUMRYHIZZBDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2,3)14(19)16(4,5)10-20-13(18)11-8-6-7-9-12(11)17/h6-9H,10,17H2,1-5H3.
What are the key properties of (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate?
(2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate has a molecular weight of 277.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate is sourced from PubChem (CID 100921055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).