methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate

C12H21NO3 — CID 62065981

IUPACmethyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCC1CCC=CO1)C(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)11(12(14)15-3)13-8-10-6-4-5-7-16-10/h5,7,9-11,13H,4,6,8H2,1-3H3/t10?,11-/m0/s1
InChIKeyQWHSWWONHYOIIZ-DTIOYNMSSA-N
MW227.30 g/mol
LogP1.47
Rot. Bonds5

About methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate

methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate (PubChem CID 62065981) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate
PubChem CID62065981
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCC1CCC=CO1)C(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)11(12(14)15-3)13-8-10-6-4-5-7-16-10/h5,7,9-11,13H,4,6,8H2,1-3H3/t10?,11-/m0/s1
InChIKeyQWHSWWONHYOIIZ-DTIOYNMSSA-N
XLogP1.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate (CID 62065981) is methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate is COC(=O)[C@@H](NCC1CCC=CO1)C(C)C.
What is the InChIKey of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate?
The InChIKey is QWHSWWONHYOIIZ-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)11(12(14)15-3)13-8-10-6-4-5-7-16-10/h5,7,9-11,13H,4,6,8H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate?
methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methylbutanoate is sourced from PubChem (CID 62065981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).