methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate

C12H21NO5 — CID 11780217

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate
SMILESC=CCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO5/c1-6-7-17-8-9(10(14)16-5)13-11(15)18-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyNMTXWXFNLKLYDI-SECBINFHSA-N
MW259.30 g/mol
LogP1.26
Rot. Bonds6

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate (PubChem CID 11780217) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate
PubChem CID11780217
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate
SMILESC=CCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO5/c1-6-7-17-8-9(10(14)16-5)13-11(15)18-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1
InChIKeyNMTXWXFNLKLYDI-SECBINFHSA-N
XLogP1.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate (CID 11780217) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate is C=CCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate?
The InChIKey is NMTXWXFNLKLYDI-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO5/c1-6-7-17-8-9(10(14)16-5)13-11(15)18-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate has a molecular weight of 259.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate is sourced from PubChem (CID 11780217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).