tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate

C29H43BN2O6 — CID 142596129

About tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate (PubChem CID 142596129) has the molecular formula C29H43BN2O6 and a molecular weight of 526.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
• PubChem CID: 142596129
• Molecular Formula: C29H43BN2O6
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.32
• IUPAC Name: tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1
• InChI: InChI=1S/C29H43BN2O6/c1-27(2,3)36-26(34)32-12-13-35-21(18-32)17-25(33)31-24(14-19-10-8-7-9-11-19)30-37-23-16-20-15-22(28(20,4)5)29(23,6)38-30/h7-11,20-24H,12-18H2,1-6H3,(H,31,33)/t20-,21-,22-,23+,24-,29-/m0/s1
• InChIKey: NWQMLIMJGHSOSM-OJCYWDJOSA-N
• XLogP: 4.01
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate (CID 142596129) is tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.

What is the InChIKey of tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate?

The InChIKey is NWQMLIMJGHSOSM-OJCYWDJOSA-N. The full InChI is InChI=1S/C29H43BN2O6/c1-27(2,3)36-26(34)32-12-13-35-21(18-32)17-25(33)31-24(14-19-10-8-7-9-11-19)30-37-23-16-20-15-22(28(20,4)5)29(23,6)38-30/h7-11,20-24H,12-18H2,1-6H3,(H,31,33)/t20-,21-,22-,23+,24-,29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate has a molecular weight of 526.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 142596129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).