[(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

C16H27BN2O4 — CID 53486200

IUPAC[(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC12CC3CC(CC(O)(C3)C1)C2)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-5-11-4-12(6-15)8-16(21,7-11)10-15/h11-13,18,21-23H,1-10H2/t11?,12?,13-,15?,16?/m0/s1
InChIKeyNFCUDZZBVHLQSU-JFQZXIRVSA-N
MW322.21 g/mol
LogP-0.34
Rot. Bonds4

About [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 53486200) has the molecular formula C16H27BN2O4 and a molecular weight of 322.21 g/mol. Its IUPAC name is [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID53486200
Molecular FormulaC16H27BN2O4
Molecular Weight322.21 g/mol
Exact Mass322.21
IUPAC Name[(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC12CC3CC(CC(O)(C3)C1)C2)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-5-11-4-12(6-15)8-16(21,7-11)10-15/h11-13,18,21-23H,1-10H2/t11?,12?,13-,15?,16?/m0/s1
InChIKeyNFCUDZZBVHLQSU-JFQZXIRVSA-N
XLogP-0.34
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 53486200) is [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is O=C(CNC12CC3CC(CC(O)(C3)C1)C2)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is NFCUDZZBVHLQSU-JFQZXIRVSA-N. The full InChI is InChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-5-11-4-12(6-15)8-16(21,7-11)10-15/h11-13,18,21-23H,1-10H2/t11?,12?,13-,15?,16?/m0/s1.
What are the key properties of [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 322.21 g/mol, XLogP of -0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 53486200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).