[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

C12H23BN2O4 — CID 11402969

IUPAC[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1CCC(O)CC1)N1CCC[C@@H]1B(O)O
InChIInChI=1S/C12H23BN2O4/c16-10-5-3-9(4-6-10)14-8-12(17)15-7-1-2-11(15)13(18)19/h9-11,14,16,18-19H,1-8H2/t9?,10?,11-/m1/s1
InChIKeySSYIQAHTLAQLMC-VQXHTEKXSA-N
MW270.14 g/mol
LogP-1.12
Rot. Bonds4

About [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 11402969) has the molecular formula C12H23BN2O4 and a molecular weight of 270.14 g/mol. Its IUPAC name is [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID11402969
Molecular FormulaC12H23BN2O4
Molecular Weight270.14 g/mol
Exact Mass270.18
IUPAC Name[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1CCC(O)CC1)N1CCC[C@@H]1B(O)O
InChIInChI=1S/C12H23BN2O4/c16-10-5-3-9(4-6-10)14-8-12(17)15-7-1-2-11(15)13(18)19/h9-11,14,16,18-19H,1-8H2/t9?,10?,11-/m1/s1
InChIKeySSYIQAHTLAQLMC-VQXHTEKXSA-N
XLogP-1.12
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 5-1.12
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 [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 11402969) is [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is O=C(CNC1CCC(O)CC1)N1CCC[C@@H]1B(O)O.
What is the InChIKey of [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is SSYIQAHTLAQLMC-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H23BN2O4/c16-10-5-3-9(4-6-10)14-8-12(17)15-7-1-2-11(15)13(18)19/h9-11,14,16,18-19H,1-8H2/t9?,10?,11-/m1/s1.
What are the key properties of [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 270.14 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 11402969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).