[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid

C11H18BNO3 — CID 155723029

IUPAC[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid
SMILESO=C([C@@H]1CC=C(B(O)O)CC1)N1CCCC1
InChIInChI=1S/C11H18BNO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h5,9,15-16H,1-4,6-8H2/t9-/m1/s1
InChIKeyPIEDGJDDKWLJDS-SECBINFHSA-N
MW223.08 g/mol
LogP0.35
Rot. Bonds2

About [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid

[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid (PubChem CID 155723029) has the molecular formula C11H18BNO3 and a molecular weight of 223.08 g/mol. Its IUPAC name is [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid.

Molecular Properties

Compound Name[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid
PubChem CID155723029
Molecular FormulaC11H18BNO3
Molecular Weight223.08 g/mol
Exact Mass223.14
IUPAC Name[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid
SMILESO=C([C@@H]1CC=C(B(O)O)CC1)N1CCCC1
InChIInChI=1S/C11H18BNO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h5,9,15-16H,1-4,6-8H2/t9-/m1/s1
InChIKeyPIEDGJDDKWLJDS-SECBINFHSA-N
XLogP0.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid?
The IUPAC name of [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid (CID 155723029) is [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid.
What is the SMILES notation for [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid?
The canonical SMILES for [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid is O=C([C@@H]1CC=C(B(O)O)CC1)N1CCCC1.
What is the InChIKey of [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid?
The InChIKey is PIEDGJDDKWLJDS-SECBINFHSA-N. The full InChI is InChI=1S/C11H18BNO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h5,9,15-16H,1-4,6-8H2/t9-/m1/s1.
What are the key properties of [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid?
[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid has a molecular weight of 223.08 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]boronic acid is sourced from PubChem (CID 155723029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).