[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium

C9H20NO3+ — CID 140587514

IUPAC[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC[C@@H](O)COC(=O)[C@H]([NH3+])C(C)C
InChIInChI=1S/C9H19NO3/c1-4-7(11)5-13-9(12)8(10)6(2)3/h6-8,11H,4-5,10H2,1-3H3/p+1/t7-,8-/m1/s1
InChIKeyYFBXNUJJQMIEKR-HTQZYQBOSA-O
MW190.26 g/mol
LogP-0.43
Rot. Bonds5

About [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium

[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium (PubChem CID 140587514) has the molecular formula C9H20NO3+ and a molecular weight of 190.26 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
PubChem CID140587514
Molecular FormulaC9H20NO3+
Molecular Weight190.26 g/mol
Exact Mass190.14
IUPAC Name[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC[C@@H](O)COC(=O)[C@H]([NH3+])C(C)C
InChIInChI=1S/C9H19NO3/c1-4-7(11)5-13-9(12)8(10)6(2)3/h6-8,11H,4-5,10H2,1-3H3/p+1/t7-,8-/m1/s1
InChIKeyYFBXNUJJQMIEKR-HTQZYQBOSA-O
XLogP-0.43
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxybutyl 3-methylbutanoate
CID 23057192
bis(2-hydroxybutyl) propanedioate
CID 90337144
bis(2-hydroxybutyl) hexanedioate
CID 54127903
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium
CID 2305646
2-hydroxybutyl dodecanoate
CID 22965532
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate
CID 59791185
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 156627271
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716
2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate
CID 175863473

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium (CID 140587514) is [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium is CC[C@@H](O)COC(=O)[C@H]([NH3+])C(C)C.
What is the InChIKey of [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The InChIKey is YFBXNUJJQMIEKR-HTQZYQBOSA-O. The full InChI is InChI=1S/C9H19NO3/c1-4-7(11)5-13-9(12)8(10)6(2)3/h6-8,11H,4-5,10H2,1-3H3/p+1/t7-,8-/m1/s1.
What are the key properties of [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium?
[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium has a molecular weight of 190.26 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 140587514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).