CID 89126633

C21H37BN3O4PSi — CID 89126633

IUPAC—
SMILES[B]NPOC(=O)C1=C(CN2CCCC2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12
InChIInChI=1S/C21H37BN3O4PSi/c1-6-31(7-2,8-3)29-15(5)17-18-14(4)16(13-24-11-9-10-12-24)19(25(18)20(17)26)21(27)28-30-23-22/h14-15,17-18,23,30H,6-13H2,1-5H3/t14-,15+,17+,18+/m0/s1
InChIKeyNMYVTCTUMQGUFP-BURFUSLBSA-N
MW465.42 g/mol
LogP2.95
Rot. Bonds11

About CID 89126633

CID 89126633 (PubChem CID 89126633) has the molecular formula C21H37BN3O4PSi and a molecular weight of 465.42 g/mol.

Molecular Properties

Compound NameCID 89126633
PubChem CID89126633
Molecular FormulaC21H37BN3O4PSi
Molecular Weight465.42 g/mol
Exact Mass465.24
IUPAC Name—
SMILES[B]NPOC(=O)C1=C(CN2CCCC2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12
InChIInChI=1S/C21H37BN3O4PSi/c1-6-31(7-2,8-3)29-15(5)17-18-14(4)16(13-24-11-9-10-12-24)19(25(18)20(17)26)21(27)28-30-23-22/h14-15,17-18,23,30H,6-13H2,1-5H3/t14-,15+,17+,18+/m0/s1
InChIKeyNMYVTCTUMQGUFP-BURFUSLBSA-N
XLogP2.95
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 88875437
CID 88875437
CID 89126603
CID 89126603
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
CID 88877816
CID 88877816
(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140611145
CID 89126635
CID 89126635
(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140501631
(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767854
6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434348
(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434488
(4-nitrobenzoyl) (4S,5R,6S)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140501638
methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59942619

Frequently Asked Questions

What is the IUPAC name of CID 89126633?
The IUPAC name of CID 89126633 (CID 89126633) is not available.
What is the SMILES notation for CID 89126633?
The canonical SMILES for CID 89126633 is [B]NPOC(=O)C1=C(CN2CCCC2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12.
What is the InChIKey of CID 89126633?
The InChIKey is NMYVTCTUMQGUFP-BURFUSLBSA-N. The full InChI is InChI=1S/C21H37BN3O4PSi/c1-6-31(7-2,8-3)29-15(5)17-18-14(4)16(13-24-11-9-10-12-24)19(25(18)20(17)26)21(27)28-30-23-22/h14-15,17-18,23,30H,6-13H2,1-5H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of CID 89126633?
CID 89126633 has a molecular weight of 465.42 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89126633 is sourced from PubChem (CID 89126633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).