tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C22H33N3O5 — CID 69461339

IUPACtert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C[C@H]1C(C(=O)NNC(=O)c2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O5/c1-14(2)13-16-17(19(27)24-23-18(26)15-11-9-8-10-12-15)29-22(6,7)25(16)20(28)30-21(3,4)5/h8-12,14,16-17H,13H2,1-7H3,(H,23,26)(H,24,27)/t16-,17?/m0/s1
InChIKeySVWFULKUPFARPB-BHWOMJMDSA-N
MW419.52 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 69461339) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID69461339
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C[C@H]1C(C(=O)NNC(=O)c2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O5/c1-14(2)13-16-17(19(27)24-23-18(26)15-11-9-8-10-12-15)29-22(6,7)25(16)20(28)30-21(3,4)5/h8-12,14,16-17H,13H2,1-7H3,(H,23,26)(H,24,27)/t16-,17?/m0/s1
InChIKeySVWFULKUPFARPB-BHWOMJMDSA-N
XLogP3.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 69461339) is tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is CC(C)C[C@H]1C(C(=O)NNC(=O)c2ccccc2)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is SVWFULKUPFARPB-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-14(2)13-16-17(19(27)24-23-18(26)15-11-9-8-10-12-15)29-22(6,7)25(16)20(28)30-21(3,4)5/h8-12,14,16-17H,13H2,1-7H3,(H,23,26)(H,24,27)/t16-,17?/m0/s1.
What are the key properties of tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 69461339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).