benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C17H19NO7 — CID 15382403

IUPACbenzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)OCC(=O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO7/c1-12(19)23-10-14(20)7-8-15-16(21)25-11-18(15)17(22)24-9-13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3/t15-/m0/s1
InChIKeyDQQFRQOIUCJBGC-HNNXBMFYSA-N
MW349.34 g/mol
LogP1.42
Rot. Bonds7

About benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 15382403) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID15382403
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namebenzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)OCC(=O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO7/c1-12(19)23-10-14(20)7-8-15-16(21)25-11-18(15)17(22)24-9-13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3/t15-/m0/s1
InChIKeyDQQFRQOIUCJBGC-HNNXBMFYSA-N
XLogP1.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 15382403) is benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate is CC(=O)OCC(=O)CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is DQQFRQOIUCJBGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-12(19)23-10-14(20)7-8-15-16(21)25-11-18(15)17(22)24-9-13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(4-acetyloxy-3-oxobutyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15382403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).