tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate

C22H34N2O3 — CID 138678701

About tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138678701) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 138678701
• Molecular Formula: C22H34N2O3
• Molecular Weight: 374.53 g/mol
• Exact Mass: 374.26
• IUPAC Name: tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cc(N)c(OC(C)C)cc1C1=C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1
• InChI: InChI=1S/C22H34N2O3/c1-13(2)26-20-12-18(14(3)9-19(20)23)17-10-15(4)24(16(5)11-17)21(25)27-22(6,7)8/h9-10,12-13,15-16H,11,23H2,1-8H3/t15-,16+/m1/s1
• InChIKey: TYCREXLOCGOLCN-CVEARBPZSA-N
• XLogP: 5.17
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138678701) is tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(N)c(OC(C)C)cc1C1=C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.

What is the InChIKey of tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is TYCREXLOCGOLCN-CVEARBPZSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-13(2)26-20-12-18(14(3)9-19(20)23)17-10-15(4)24(16(5)11-17)21(25)27-22(6,7)8/h9-10,12-13,15-16H,11,23H2,1-8H3/t15-,16+/m1/s1.

What are the key properties of tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138678701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).