[(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid

C16H27BN2O3 — CID 44590734

IUPAC[(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H27BN2O3/c20-15(19-3-1-2-14(19)17(21)22)10-18-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-14,18,21-22H,1-10H2/t11?,12?,13?,14-,16?/m0/s1
InChIKeyPDSFQJYJMMJUTN-IXUJDMMCSA-N
MW306.22 g/mol
LogP0.55
Rot. Bonds4

About [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 44590734) has the molecular formula C16H27BN2O3 and a molecular weight of 306.22 g/mol. Its IUPAC name is [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID44590734
Molecular FormulaC16H27BN2O3
Molecular Weight306.22 g/mol
Exact Mass306.21
IUPAC Name[(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H27BN2O3/c20-15(19-3-1-2-14(19)17(21)22)10-18-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-14,18,21-22H,1-10H2/t11?,12?,13?,14-,16?/m0/s1
InChIKeyPDSFQJYJMMJUTN-IXUJDMMCSA-N
XLogP0.55
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid (CID 44590734) is [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid is O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is PDSFQJYJMMJUTN-IXUJDMMCSA-N. The full InChI is InChI=1S/C16H27BN2O3/c20-15(19-3-1-2-14(19)17(21)22)10-18-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-14,18,21-22H,1-10H2/t11?,12?,13?,14-,16?/m0/s1.
What are the key properties of [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 306.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(1-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 44590734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).