CID 174099504

C18H28BNO2 — CID 174099504

IUPAC—
SMILES[B]C(C)(C)CC(C)(CN)C(=O)OC(C)(C)c1ccc(C)cc1
InChIInChI=1S/C18H28BNO2/c1-13-7-9-14(10-8-13)17(4,5)22-15(21)18(6,12-20)11-16(2,3)19/h7-10H,11-12,20H2,1-6H3
InChIKeyLQRQBESBYQOJIZ-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.50
Rot. Bonds6

About CID 174099504

CID 174099504 (PubChem CID 174099504) has the molecular formula C18H28BNO2 and a molecular weight of 301.24 g/mol.

Molecular Properties

Compound NameCID 174099504
PubChem CID174099504
Molecular FormulaC18H28BNO2
Molecular Weight301.24 g/mol
Exact Mass301.22
IUPAC Name—
SMILES[B]C(C)(C)CC(C)(CN)C(=O)OC(C)(C)c1ccc(C)cc1
InChIInChI=1S/C18H28BNO2/c1-13-7-9-14(10-8-13)17(4,5)22-15(21)18(6,12-20)11-16(2,3)19/h7-10H,11-12,20H2,1-6H3
InChIKeyLQRQBESBYQOJIZ-UHFFFAOYSA-N
XLogP3.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)propan-2-yl 2-methylpropanoate
CID 170276277
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
CID 106509351
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
3-fluoro-3-(4-methylphenyl)butanoic acid
CID 83818698
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487899
2-(2-propan-2-ylpyrimidin-5-yl)propan-2-yl 2-methyl-2-(4-methylphenyl)propanoate
CID 177043660
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
methyl 2-(aminomethyl)-2-methyl-3-(3-methyl-2-pyridinyl)propanoate
CID 106487890

Frequently Asked Questions

What is the IUPAC name of CID 174099504?
The IUPAC name of CID 174099504 (CID 174099504) is not available.
What is the SMILES notation for CID 174099504?
The canonical SMILES for CID 174099504 is [B]C(C)(C)CC(C)(CN)C(=O)OC(C)(C)c1ccc(C)cc1.
What is the InChIKey of CID 174099504?
The InChIKey is LQRQBESBYQOJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO2/c1-13-7-9-14(10-8-13)17(4,5)22-15(21)18(6,12-20)11-16(2,3)19/h7-10H,11-12,20H2,1-6H3.
What are the key properties of CID 174099504?
CID 174099504 has a molecular weight of 301.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174099504 is sourced from PubChem (CID 174099504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).