2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate

C16H23NO5 — CID 176672882

IUPAC2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate
SMILESCNC(C(=O)OC(C)COC(=O)c1ccc(O)cc1)C(C)C
InChIInChI=1S/C16H23NO5/c1-10(2)14(17-4)16(20)22-11(3)9-21-15(19)12-5-7-13(18)8-6-12/h5-8,10-11,14,17-18H,9H2,1-4H3
InChIKeyMEUQMCIKGHRBST-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.72
Rot. Bonds7

About 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate

2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate (PubChem CID 176672882) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate
PubChem CID176672882
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate
SMILESCNC(C(=O)OC(C)COC(=O)c1ccc(O)cc1)C(C)C
InChIInChI=1S/C16H23NO5/c1-10(2)14(17-4)16(20)22-11(3)9-21-15(19)12-5-7-13(18)8-6-12/h5-8,10-11,14,17-18H,9H2,1-4H3
InChIKeyMEUQMCIKGHRBST-UHFFFAOYSA-N
XLogP1.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
CID 176672924
2-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
CID 176672885
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
methyl 2-amino-3-methylbutanoate;propyl 4-hydroxybenzoate
CID 177159646
methoxymethyl 4-hydroxybenzoate
CID 58114704
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
2-methylpropyl 4-aminobenzoate
CID 23616374

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate?
The IUPAC name of 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate (CID 176672882) is 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate.
What is the SMILES notation for 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate?
The canonical SMILES for 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate is CNC(C(=O)OC(C)COC(=O)c1ccc(O)cc1)C(C)C.
What is the InChIKey of 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate?
The InChIKey is MEUQMCIKGHRBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10(2)14(17-4)16(20)22-11(3)9-21-15(19)12-5-7-13(18)8-6-12/h5-8,10-11,14,17-18H,9H2,1-4H3.
What are the key properties of 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate?
2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate has a molecular weight of 309.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate is sourced from PubChem (CID 176672882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).