methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate

C11H23NO3 — CID 79360906

IUPACmethyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NCCC(C)(C)O)C(C)C
InChIInChI=1S/C11H23NO3/c1-8(2)9(10(13)15-5)12-7-6-11(3,4)14/h8-9,12,14H,6-7H2,1-5H3
InChIKeyNRKDDTNFCUMVQD-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.93
Rot. Bonds6

About methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate

methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate (PubChem CID 79360906) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
PubChem CID79360906
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namemethyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NCCC(C)(C)O)C(C)C
InChIInChI=1S/C11H23NO3/c1-8(2)9(10(13)15-5)12-7-6-11(3,4)14/h8-9,12,14H,6-7H2,1-5H3
InChIKeyNRKDDTNFCUMVQD-UHFFFAOYSA-N
XLogP0.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate (CID 79360906) is methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate is COC(=O)C(NCCC(C)(C)O)C(C)C.
What is the InChIKey of methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate?
The InChIKey is NRKDDTNFCUMVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-8(2)9(10(13)15-5)12-7-6-11(3,4)14/h8-9,12,14H,6-7H2,1-5H3.
What are the key properties of methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate?
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate has a molecular weight of 217.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate is sourced from PubChem (CID 79360906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).