[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid

C17H28BNO3 — CID 132554085

IUPAC[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid
SMILESCC(C)CCC[C@@H](C)CCNC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C17H28BNO3/c1-13(2)5-4-6-14(3)11-12-19-17(20)15-7-9-16(10-8-15)18(21)22/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyMDZHHAJGKHSXMQ-CQSZACIVSA-N
MW305.23 g/mol
LogP1.95
Rot. Bonds9

About [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid

[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid (PubChem CID 132554085) has the molecular formula C17H28BNO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid
PubChem CID132554085
Molecular FormulaC17H28BNO3
Molecular Weight305.23 g/mol
Exact Mass305.22
IUPAC Name[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid
SMILESCC(C)CCC[C@@H](C)CCNC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C17H28BNO3/c1-13(2)5-4-6-14(3)11-12-19-17(20)15-7-9-16(10-8-15)18(21)22/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeyMDZHHAJGKHSXMQ-CQSZACIVSA-N
XLogP1.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid (CID 132554085) is [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid is CC(C)CCC[C@@H](C)CCNC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid?
The InChIKey is MDZHHAJGKHSXMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28BNO3/c1-13(2)5-4-6-14(3)11-12-19-17(20)15-7-9-16(10-8-15)18(21)22/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3,(H,19,20)/t14-/m1/s1.
What are the key properties of [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid?
[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid has a molecular weight of 305.23 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 132554085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).