[5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid

C12H20BNO3 — CID 102079511

IUPAC[5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid
SMILESCC(C)N(C(=O)C1C=CC=C1B(O)O)C(C)C
InChIInChI=1S/C12H20BNO3/c1-8(2)14(9(3)4)12(15)10-6-5-7-11(10)13(16)17/h5-10,16-17H,1-4H3
InChIKeyNKLLGYHTSLQKNW-UHFFFAOYSA-N
MW237.11 g/mol
LogP0.76
Rot. Bonds4

About [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid

[5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid (PubChem CID 102079511) has the molecular formula C12H20BNO3 and a molecular weight of 237.11 g/mol. Its IUPAC name is [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid
PubChem CID102079511
Molecular FormulaC12H20BNO3
Molecular Weight237.11 g/mol
Exact Mass237.15
IUPAC Name[5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid
SMILESCC(C)N(C(=O)C1C=CC=C1B(O)O)C(C)C
InChIInChI=1S/C12H20BNO3/c1-8(2)14(9(3)4)12(15)10-6-5-7-11(10)13(16)17/h5-10,16-17H,1-4H3
InChIKeyNKLLGYHTSLQKNW-UHFFFAOYSA-N
XLogP0.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3Z)-6-(diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid
CID 59674615
[6-(Diethylamino)-6-oxohexa-1,3-dien-2-yl]boronic acid
CID 72354230
N,2-dimethyl-N-propan-2-ylhexa-3,5-dienamide
CID 170076564
N,N-diethylcyclopenta-2,4-diene-1-carboxamide
CID 12131402
N,N-dibutylcyclopenta-2,4-diene-1-carboxamide
CID 12995633
N,N-di(propan-2-yl)cyclopenta-2,4-diene-1-carboxamide
CID 15304135
N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide
CID 102079512
2-iodo-N,N-di(propan-2-yl)cyclopenta-2,4-diene-1-carboxamide
CID 102383509
N,5-dimethyl-N-propan-2-ylhex-3-enamide
CID 162273030
N,N-di(propan-2-yl)-2-tributylstannylcyclopenta-2,4-diene-1-carboxamide
CID 177445072

Frequently Asked Questions

What is the IUPAC name of [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid?
The IUPAC name of [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid (CID 102079511) is [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid.
What is the SMILES notation for [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid?
The canonical SMILES for [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid is CC(C)N(C(=O)C1C=CC=C1B(O)O)C(C)C.
What is the InChIKey of [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid?
The InChIKey is NKLLGYHTSLQKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO3/c1-8(2)14(9(3)4)12(15)10-6-5-7-11(10)13(16)17/h5-10,16-17H,1-4H3.
What are the key properties of [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid?
[5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid has a molecular weight of 237.11 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[di(propan-2-yl)carbamoyl]cyclopenta-1,3-dien-1-yl]boronic acid is sourced from PubChem (CID 102079511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).