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

C16H27BN2O4 — CID 166640371

IUPAC[(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1C2CC3CC(C2)CC1(O)C3)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-12-5-10-4-11(6-12)8-16(15,21)7-10/h10-13,15,18,21-23H,1-9H2/t10?,11?,12?,13-,15?,16?/m0/s1
InChIKeySSTRPLHEPRPJKM-CWMIJDORSA-N
MW322.21 g/mol
LogP-0.48
Rot. Bonds4

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

[(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 166640371) has the molecular formula C16H27BN2O4 and a molecular weight of 322.21 g/mol. Its IUPAC name is [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID166640371
Molecular FormulaC16H27BN2O4
Molecular Weight322.21 g/mol
Exact Mass322.21
IUPAC Name[(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1C2CC3CC(C2)CC1(O)C3)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-12-5-10-4-11(6-12)8-16(15,21)7-10/h10-13,15,18,21-23H,1-9H2/t10?,11?,12?,13-,15?,16?/m0/s1
InChIKeySSTRPLHEPRPJKM-CWMIJDORSA-N
XLogP-0.48
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 ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(2-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951544
[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 11402969
2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 73203880
[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951641
[(2R)-1-[2-[[(1R)-1-phenylethyl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 59210958
[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]-[(3R)-pyrrolidin-1-ium-3-yl]azanium
CID 59624138
(2S)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2-carbonitrile
CID 24853327
[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 178032780
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
CID 46856373
1-adamantyl-(2-methylpyrrolidin-1-yl)methanone
CID 110728183
2-(cyclopentylamino)-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 55040519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 166640371) is [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is O=C(CNC1C2CC3CC(C2)CC1(O)C3)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is SSTRPLHEPRPJKM-CWMIJDORSA-N. The full InChI is InChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-12-5-10-4-11(6-12)8-16(15,21)7-10/h10-13,15,18,21-23H,1-9H2/t10?,11?,12?,13-,15?,16?/m0/s1.
What are the key properties of [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 322.21 g/mol, XLogP of -0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 166640371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).