tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate

C25H37N3O5 — CID 89244757

About tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate

tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate (PubChem CID 89244757) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate
• PubChem CID: 89244757
• Molecular Formula: C25H37N3O5
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.27
• IUPAC Name: tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate
• SMILES: C/C=C(\c1ccccc1N)C(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C25H37N3O5/c1-9-17(16-12-10-11-13-18(16)26)25(7,8)20(27-22(30)33-24(4,5)6)21(29)28-19(15(2)3)14-32-23(28)31/h9-13,15,19-20H,14,26H2,1-8H3,(H,27,30)/b17-9+/t19-,20-/m1/s1
• InChIKey: CQJDHDLFMCBINM-UVQNPWMRSA-N
• XLogP: 4.59
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate (CID 89244757) is tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate is C/C=C(\c1ccccc1N)C(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate?

The InChIKey is CQJDHDLFMCBINM-UVQNPWMRSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-9-17(16-12-10-11-13-18(16)26)25(7,8)20(27-22(30)33-24(4,5)6)21(29)28-19(15(2)3)14-32-23(28)31/h9-13,15,19-20H,14,26H2,1-8H3,(H,27,30)/b17-9+/t19-,20-/m1/s1.

What are the key properties of tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate?

tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z,2S)-4-(2-aminophenyl)-3,3-dimethyl-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hex-4-en-2-yl]carbamate is sourced from PubChem (CID 89244757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).