tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate

C31H48N4O4Si — CID 175152196

About tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 175152196) has the molecular formula C31H48N4O4Si and a molecular weight of 568.84 g/mol. Its IUPAC name is tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
• PubChem CID: 175152196
• Molecular Formula: C31H48N4O4Si
• Molecular Weight: 568.84 g/mol
• Exact Mass: 568.34
• IUPAC Name: tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
• SMILES: Cc1cnn(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1COCC[Si](C)(C)C
• InChI: InChI=1S/C31H48N4O4Si/c1-20-18-32-35(5)28(20)25-14-13-24(17-23(25)19-38-15-16-40(6,7)8)33-29(36)27(34-30(37)39-31(2,3)4)26(21-9-10-21)22-11-12-22/h13-14,17-18,21-22,26-27H,9-12,15-16,19H2,1-8H3,(H,33,36)(H,34,37)
• InChIKey: YBXUNYYTUBHPHB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.84
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate (CID 175152196) is tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate is Cc1cnn(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?

The InChIKey is YBXUNYYTUBHPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O4Si/c1-20-18-32-35(5)28(20)25-14-13-24(17-23(25)19-38-15-16-40(6,7)8)33-29(36)27(34-30(37)39-31(2,3)4)26(21-9-10-21)22-11-12-22/h13-14,17-18,21-22,26-27H,9-12,15-16,19H2,1-8H3,(H,33,36)(H,34,37).

What are the key properties of tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?

tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 568.84 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175152196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).