CID 90054409

C21H33BNO5 — CID 90054409

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)C1
InChIInChI=1S/C21H33BNO5/c1-19(2,3)27-18(24)23-12-13-26-17(14-23)15-8-10-16(11-9-15)22-28-21(6,7)20(4,5)25/h8-11,17,25H,12-14H2,1-7H3
InChIKeyNTOLKIHKQSHHGU-UHFFFAOYSA-N
MW390.31 g/mol
LogP2.81
Rot. Bonds5

About CID 90054409

CID 90054409 (PubChem CID 90054409) has the molecular formula C21H33BNO5 and a molecular weight of 390.31 g/mol.

Molecular Properties

Compound NameCID 90054409
PubChem CID90054409
Molecular FormulaC21H33BNO5
Molecular Weight390.31 g/mol
Exact Mass390.25
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)C1
InChIInChI=1S/C21H33BNO5/c1-19(2,3)27-18(24)23-12-13-26-17(14-23)15-8-10-16(11-9-15)22-28-21(6,7)20(4,5)25/h8-11,17,25H,12-14H2,1-7H3
InChIKeyNTOLKIHKQSHHGU-UHFFFAOYSA-N
XLogP2.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 2-[4-(1-methylimidazol-2-yl)phenyl]morpholine-4-carboxylate
CID 58097888
tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate
CID 66705835
tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(3-fluoro-5-hydroxyphenyl)morpholine-4-carboxylate
CID 171653169
methyl (2S)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 67353366
tert-butyl (2S)-2-(6-amino-2-pyridinyl)morpholine-4-carboxylate
CID 129322939

Frequently Asked Questions

What is the IUPAC name of CID 90054409?
The IUPAC name of CID 90054409 (CID 90054409) is not available.
What is the SMILES notation for CID 90054409?
The canonical SMILES for CID 90054409 is CC(C)(C)OC(=O)N1CCOC(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)C1.
What is the InChIKey of CID 90054409?
The InChIKey is NTOLKIHKQSHHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BNO5/c1-19(2,3)27-18(24)23-12-13-26-17(14-23)15-8-10-16(11-9-15)22-28-21(6,7)20(4,5)25/h8-11,17,25H,12-14H2,1-7H3.
What are the key properties of CID 90054409?
CID 90054409 has a molecular weight of 390.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90054409 is sourced from PubChem (CID 90054409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).