[1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid

C11H19BN2O3 — CID 57083327

IUPAC[1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@H]1CC=CC[C@@H]1C(=O)N1CCCC1B(O)O
InChIInChI=1S/C11H19BN2O3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,8-10,16-17H,3-7,13H2/t8-,9-,10?/m0/s1
InChIKeySMODZDWDAYGSIG-XMCUXHSSSA-N
MW238.10 g/mol
LogP-0.72
Rot. Bonds2

About [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid

[1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 57083327) has the molecular formula C11H19BN2O3 and a molecular weight of 238.10 g/mol. Its IUPAC name is [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID57083327
Molecular FormulaC11H19BN2O3
Molecular Weight238.10 g/mol
Exact Mass238.15
IUPAC Name[1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@H]1CC=CC[C@@H]1C(=O)N1CCCC1B(O)O
InChIInChI=1S/C11H19BN2O3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,8-10,16-17H,3-7,13H2/t8-,9-,10?/m0/s1
InChIKeySMODZDWDAYGSIG-XMCUXHSSSA-N
XLogP-0.72
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.10
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid (CID 57083327) is [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid is N[C@H]1CC=CC[C@@H]1C(=O)N1CCCC1B(O)O.
What is the InChIKey of [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is SMODZDWDAYGSIG-XMCUXHSSSA-N. The full InChI is InChI=1S/C11H19BN2O3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,8-10,16-17H,3-7,13H2/t8-,9-,10?/m0/s1.
What are the key properties of [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid?
[1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 238.10 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,6S)-6-aminocyclohex-3-ene-1-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 57083327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).