CID 90054142

C22H33BNO4 — CID 90054142

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CC1
InChIInChI=1S/C22H33BNO4/c1-20(2,3)27-19(25)24-14-12-17(13-15-24)16-8-10-18(11-9-16)23-28-22(6,7)21(4,5)26/h8-12,26H,13-15H2,1-7H3
InChIKeyCIUYUVHZIQRDLY-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.52
Rot. Bonds5

About CID 90054142

CID 90054142 (PubChem CID 90054142) has the molecular formula C22H33BNO4 and a molecular weight of 386.32 g/mol.

Molecular Properties

Compound NameCID 90054142
PubChem CID90054142
Molecular FormulaC22H33BNO4
Molecular Weight386.32 g/mol
Exact Mass386.25
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CC1
InChIInChI=1S/C22H33BNO4/c1-20(2,3)27-19(25)24-14-12-17(13-15-24)16-8-10-18(11-9-16)23-28-22(6,7)21(4,5)26/h8-12,26H,13-15H2,1-7H3
InChIKeyCIUYUVHZIQRDLY-UHFFFAOYSA-N
XLogP3.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155056800
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176913239
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387

Frequently Asked Questions

What is the IUPAC name of CID 90054142?
The IUPAC name of CID 90054142 (CID 90054142) is not available.
What is the SMILES notation for CID 90054142?
The canonical SMILES for CID 90054142 is CC(C)(C)OC(=O)N1CC=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CC1.
What is the InChIKey of CID 90054142?
The InChIKey is CIUYUVHZIQRDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BNO4/c1-20(2,3)27-19(25)24-14-12-17(13-15-24)16-8-10-18(11-9-16)23-28-22(6,7)21(4,5)26/h8-12,26H,13-15H2,1-7H3.
What are the key properties of CID 90054142?
CID 90054142 has a molecular weight of 386.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90054142 is sourced from PubChem (CID 90054142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).