methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate

C31H44BN3O6 — CID 140809144

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate (PubChem CID 140809144) has the molecular formula C31H44BN3O6 and a molecular weight of 565.52 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
• PubChem CID: 140809144
• Molecular Formula: C31H44BN3O6
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.33
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)OC
• InChI: InChI=1S/C31H44BN3O6/c1-20(38-6)26(34-28(37)39-7)27(36)35-19-31(14-8-9-15-31)17-25(35)24-16-22(18-33-24)21-10-12-23(13-11-21)32-40-29(2,3)30(4,5)41-32/h10-13,18,20,25-26H,8-9,14-17,19H2,1-7H3,(H,34,37)/t20-,25+,26+/m1/s1
• InChIKey: UIDUWBFBUBMEOX-BQQUOAEZSA-N
• XLogP: 4.09
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate (CID 140809144) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

The InChIKey is UIDUWBFBUBMEOX-BQQUOAEZSA-N. The full InChI is InChI=1S/C31H44BN3O6/c1-20(38-6)26(34-28(37)39-7)27(36)35-19-31(14-8-9-15-31)17-25(35)24-16-22(18-33-24)21-10-12-23(13-11-21)32-40-29(2,3)30(4,5)41-32/h10-13,18,20,25-26H,8-9,14-17,19H2,1-7H3,(H,34,37)/t20-,25+,26+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate has a molecular weight of 565.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 140809144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).