tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

C28H39N3O5S — CID 166107476

About tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 166107476) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
• PubChem CID: 166107476
• Molecular Formula: C28H39N3O5S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.26
• IUPAC Name: tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(C[N+](=O)[O-])(N[S@](=O)C(C)(C)C)C1Cc1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C28H39N3O5S/c1-26(2,3)36-25(32)30-17-11-16-28(20-31(33)34,29-37(35)27(4,5)6)24(30)19-21-12-10-15-23(18-21)22-13-8-7-9-14-22/h7-10,12-15,18,24,29H,11,16-17,19-20H2,1-6H3/t24?,28?,37-/m1/s1
• InChIKey: CKMUYHRIAZTMCG-GBJVXAGESA-N
• XLogP: 5.36
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (CID 166107476) is tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C[N+](=O)[O-])(N[S@](=O)C(C)(C)C)C1Cc1cccc(-c2ccccc2)c1.

What is the InChIKey of tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?

The InChIKey is CKMUYHRIAZTMCG-GBJVXAGESA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-26(2,3)36-25(32)30-17-11-16-28(20-31(33)34,29-37(35)27(4,5)6)24(30)19-21-12-10-15-23(18-21)22-13-8-7-9-14-22/h7-10,12-15,18,24,29H,11,16-17,19-20H2,1-6H3/t24?,28?,37-/m1/s1.

What are the key properties of tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?

tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 529.70 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166107476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).