methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C11H19NO4 — CID 14064869

IUPACmethyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=C(C(=O)OC)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-7(9(13)15-6)8(2)12-10(14)16-11(3,4)5/h8H,1H2,2-6H3,(H,12,14)/t8-/m0/s1
InChIKeyDOVPJMPYRNPLIP-QMMMGPOBSA-N
MW229.28 g/mol
LogP1.63
Rot. Bonds3

About methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 14064869) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID14064869
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=C(C(=O)OC)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-7(9(13)15-6)8(2)12-10(14)16-11(3,4)5/h8H,1H2,2-6H3,(H,12,14)/t8-/m0/s1
InChIKeyDOVPJMPYRNPLIP-QMMMGPOBSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 14064869) is methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=C(C(=O)OC)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is DOVPJMPYRNPLIP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(9(13)15-6)8(2)12-10(14)16-11(3,4)5/h8H,1H2,2-6H3,(H,12,14)/t8-/m0/s1.
What are the key properties of methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 229.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 14064869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).