benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

C14H15NO5 — CID 11065729

IUPACbenzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
InChIKeyPBXWOGVKYLPBQY-NSHDSACASA-N
MW277.28 g/mol
LogP2.33
Rot. Bonds3

About benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate (PubChem CID 11065729) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
PubChem CID11065729
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namebenzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
InChIKeyPBXWOGVKYLPBQY-NSHDSACASA-N
XLogP2.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
N-Carbobenzoyl-DL-valine
CID 97743
benzyl N-(2-oxooxolan-3-yl)carbamate
CID 301122
benzyl N-(2,5-dioxooxolan-3-yl)carbamate
CID 107296
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-alpha-Benzyloxycarbonyl-D-valine
CID 712434
N-(Carbobenzyloxy)-DL-proline
CID 232388
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
Leucine, N-carboxy-, N-benzyl 1-vinyl ester
CID 3048969

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate (CID 11065729) is benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate is CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PBXWOGVKYLPBQY-NSHDSACASA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1.
What are the key properties of benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11065729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).