methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate

C11H19NO4 — CID 18654174

IUPACmethyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCOC1)C(C)C
InChIInChI=1S/C11H19NO4/c1-7(2)9(11(14)15-3)12-10(13)8-4-5-16-6-8/h7-9H,4-6H2,1-3H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyDVIBBHYRQDDJTO-GKAPJAKFSA-N
MW229.28 g/mol
LogP0.34
Rot. Bonds4

About methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate

methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate (PubChem CID 18654174) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate
PubChem CID18654174
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCOC1)C(C)C
InChIInChI=1S/C11H19NO4/c1-7(2)9(11(14)15-3)12-10(13)8-4-5-16-6-8/h7-9H,4-6H2,1-3H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyDVIBBHYRQDDJTO-GKAPJAKFSA-N
XLogP0.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate (CID 18654174) is methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate is COC(=O)[C@@H](NC(=O)C1CCOC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate?
The InChIKey is DVIBBHYRQDDJTO-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(2)9(11(14)15-3)12-10(13)8-4-5-16-6-8/h7-9H,4-6H2,1-3H3,(H,12,13)/t8?,9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate?
methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate has a molecular weight of 229.28 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(oxolane-3-carbonylamino)butanoate is sourced from PubChem (CID 18654174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).