CID 88877816

C18H21BN3O6P — CID 88877816

IUPAC—
SMILES[B]NPOC(=O)C1=C(COc2ccc(C(N)=O)cc2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C18H21BN3O6P/c1-8-12(7-27-11-5-3-10(4-6-11)16(20)24)15(18(26)28-29-21-19)22-14(8)13(9(2)23)17(22)25/h3-6,8-9,13-14,21,23,29H,7H2,1-2H3,(H2,20,24)/t8-,9+,13+,14+/m0/s1
InChIKeyWFYKEPLRGSYZLD-NYHSCFHFSA-N
MW417.17 g/mol
LogP0.00
Rot. Bonds8

About CID 88877816

CID 88877816 (PubChem CID 88877816) has the molecular formula C18H21BN3O6P and a molecular weight of 417.17 g/mol.

Molecular Properties

Compound NameCID 88877816
PubChem CID88877816
Molecular FormulaC18H21BN3O6P
Molecular Weight417.17 g/mol
Exact Mass417.13
IUPAC Name—
SMILES[B]NPOC(=O)C1=C(COc2ccc(C(N)=O)cc2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C18H21BN3O6P/c1-8-12(7-27-11-5-3-10(4-6-11)16(20)24)15(18(26)28-29-21-19)22-14(8)13(9(2)23)17(22)25/h3-6,8-9,13-14,21,23,29H,7H2,1-2H3,(H2,20,24)/t8-,9+,13+,14+/m0/s1
InChIKeyWFYKEPLRGSYZLD-NYHSCFHFSA-N
XLogP0.00
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
CID 89126633
CID 89126633
2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155445166
phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70910653
(4S,5R,6S)-3-(benzenesulfonylcarbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15708835
(4S,5R,6S)-3-(dibenzofuran-1-yloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163764983
methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693
CID 88875437
CID 88875437
diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57155509
sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965445
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22841064

Frequently Asked Questions

What is the IUPAC name of CID 88877816?
The IUPAC name of CID 88877816 (CID 88877816) is not available.
What is the SMILES notation for CID 88877816?
The canonical SMILES for CID 88877816 is [B]NPOC(=O)C1=C(COc2ccc(C(N)=O)cc2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of CID 88877816?
The InChIKey is WFYKEPLRGSYZLD-NYHSCFHFSA-N. The full InChI is InChI=1S/C18H21BN3O6P/c1-8-12(7-27-11-5-3-10(4-6-11)16(20)24)15(18(26)28-29-21-19)22-14(8)13(9(2)23)17(22)25/h3-6,8-9,13-14,21,23,29H,7H2,1-2H3,(H2,20,24)/t8-,9+,13+,14+/m0/s1.
What are the key properties of CID 88877816?
CID 88877816 has a molecular weight of 417.17 g/mol, XLogP of 0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88877816 is sourced from PubChem (CID 88877816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).