1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate

C19H32N2O7 — CID 70111108

IUPAC1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate
SMILESC=CCOC(=O)C(NC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H32N2O7/c1-8-10-26-16(23)14(15(22)25-9-2)20-11-13-12-27-19(6,7)21(13)17(24)28-18(3,4)5/h8,13-14,20H,1,9-12H2,2-7H3/t13-,14?/m1/s1
InChIKeyUUNJTUKUEMWYBW-KWCCSABGSA-N
MW400.47 g/mol
LogP1.61
Rot. Bonds8

About 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate

1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate (PubChem CID 70111108) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate
PubChem CID70111108
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Name1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate
SMILESC=CCOC(=O)C(NC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H32N2O7/c1-8-10-26-16(23)14(15(22)25-9-2)20-11-13-12-27-19(6,7)21(13)17(24)28-18(3,4)5/h8,13-14,20H,1,9-12H2,2-7H3/t13-,14?/m1/s1
InChIKeyUUNJTUKUEMWYBW-KWCCSABGSA-N
XLogP1.61
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate (CID 70111108) is 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate is C=CCOC(=O)C(NC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate?
The InChIKey is UUNJTUKUEMWYBW-KWCCSABGSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-8-10-26-16(23)14(15(22)25-9-2)20-11-13-12-27-19(6,7)21(13)17(24)28-18(3,4)5/h8,13-14,20H,1,9-12H2,2-7H3/t13-,14?/m1/s1.
What are the key properties of 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate?
1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate has a molecular weight of 400.47 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate is sourced from PubChem (CID 70111108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).