benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate

C17H19NO7 — CID 75409801

IUPACbenzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO7/c1-17(2,3)25-13(19)9-12-14(20)24-16(22)18(12)15(21)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyJIMRURLBCRYAJA-LBPRGKRZSA-N
MW349.34 g/mol
LogP2.40
Rot. Bonds4

About benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate (PubChem CID 75409801) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
PubChem CID75409801
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namebenzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO7/c1-17(2,3)25-13(19)9-12-14(20)24-16(22)18(12)15(21)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyJIMRURLBCRYAJA-LBPRGKRZSA-N
XLogP2.40
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate (CID 75409801) is benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)C[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is JIMRURLBCRYAJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO7/c1-17(2,3)25-13(19)9-12-14(20)24-16(22)18(12)15(21)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 75409801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).