benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate

C32H50BN3O6 — CID 158269209

IUPACbenzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)CC2(CCCN2C(=O)OCc2ccccc2)CC1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C32H50BN3O6/c1-23(37)34-32(26(38)35-28(2,3)4)22-31(17-13-19-36(31)27(39)40-21-24-14-10-9-11-15-24)20-25(32)16-12-18-33-41-29(5,6)30(7,8)42-33/h9-11,14-15,25H,12-13,16-22H2,1-8H3,(H,34,37)(H,35,38)
InChIKeyAXSTZNRNYCFGMA-UHFFFAOYSA-N
MW583.58 g/mol
LogP5.23
Rot. Bonds8

About benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate

benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate (PubChem CID 158269209) has the molecular formula C32H50BN3O6 and a molecular weight of 583.58 g/mol. Its IUPAC name is benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate
PubChem CID158269209
Molecular FormulaC32H50BN3O6
Molecular Weight583.58 g/mol
Exact Mass583.38
IUPAC Namebenzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)CC2(CCCN2C(=O)OCc2ccccc2)CC1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C32H50BN3O6/c1-23(37)34-32(26(38)35-28(2,3)4)22-31(17-13-19-36(31)27(39)40-21-24-14-10-9-11-15-24)20-25(32)16-12-18-33-41-29(5,6)30(7,8)42-33/h9-11,14-15,25H,12-13,16-22H2,1-8H3,(H,34,37)(H,35,38)
InChIKeyAXSTZNRNYCFGMA-UHFFFAOYSA-N
XLogP5.23
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate with MolForge

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Related Compounds

(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
CID 162445594
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
CID 175045706
(1R,2S,4S)-4-amino-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
CID 67678247
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid
CID 153378522
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[(dimethylamino)methyl]-3-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793151
benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955315
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780

Frequently Asked Questions

What is the IUPAC name of benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate?
The IUPAC name of benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate (CID 158269209) is benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate.
What is the SMILES notation for benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate?
The canonical SMILES for benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate is CC(=O)NC1(C(=O)NC(C)(C)C)CC2(CCCN2C(=O)OCc2ccccc2)CC1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate?
The InChIKey is AXSTZNRNYCFGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50BN3O6/c1-23(37)34-32(26(38)35-28(2,3)4)22-31(17-13-19-36(31)27(39)40-21-24-14-10-9-11-15-24)20-25(32)16-12-18-33-41-29(5,6)30(7,8)42-33/h9-11,14-15,25H,12-13,16-22H2,1-8H3,(H,34,37)(H,35,38).
What are the key properties of benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate?
benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate has a molecular weight of 583.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate is sourced from PubChem (CID 158269209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).