3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid

C18H20N2O5 — CID 71223089

IUPAC3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESO=C(O)N1CC=CCC(C(=O)N2C(=O)OCC2Cc2ccccc2)C1
InChIInChI=1S/C18H20N2O5/c21-16(14-8-4-5-9-19(11-14)17(22)23)20-15(12-25-18(20)24)10-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,22,23)
InChIKeyRORUVTKBTDMDDF-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.13
Rot. Bonds3

About 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid

3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid (PubChem CID 71223089) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
PubChem CID71223089
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESO=C(O)N1CC=CCC(C(=O)N2C(=O)OCC2Cc2ccccc2)C1
InChIInChI=1S/C18H20N2O5/c21-16(14-8-4-5-9-19(11-14)17(22)23)20-15(12-25-18(20)24)10-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,22,23)
InChIKeyRORUVTKBTDMDDF-UHFFFAOYSA-N
XLogP2.13
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-[(1S)-3-methylidenecyclopentanecarbonyl]-1,3-oxazolidin-2-one
CID 142165952
(4S)-4-benzyl-3-[(3S)-1-benzylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 142014992
(4R)-4-benzyl-3-[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 142338207
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
CID 135041190
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 159175739
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 118160677
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
4-benzyl-3-[(3R)-7-oxoazepane-3-carbonyl]-1,3-oxazolidin-2-one
CID 89475510
(4R)-4-benzyl-3-[(3R,4R)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871815

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The IUPAC name of 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid (CID 71223089) is 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid.
What is the SMILES notation for 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The canonical SMILES for 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid is O=C(O)N1CC=CCC(C(=O)N2C(=O)OCC2Cc2ccccc2)C1.
What is the InChIKey of 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The InChIKey is RORUVTKBTDMDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-16(14-8-4-5-9-19(11-14)17(22)23)20-15(12-25-18(20)24)10-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,22,23).
What are the key properties of 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid is sourced from PubChem (CID 71223089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).