2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid

C10H21BN2O4 — CID 66833419

IUPAC2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCNC1
InChIInChI=1S/C10H21BN2O4/c12-10(9(14)15,8-3-6-13-7-8)4-1-2-5-11(16)17/h8,13,16-17H,1-7,12H2,(H,14,15)
InChIKeyVSMNBLJMRLYUTE-UHFFFAOYSA-N
MW244.10 g/mol
LogP-0.98
Rot. Bonds7

About 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid

2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid (PubChem CID 66833419) has the molecular formula C10H21BN2O4 and a molecular weight of 244.10 g/mol. Its IUPAC name is 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
PubChem CID66833419
Molecular FormulaC10H21BN2O4
Molecular Weight244.10 g/mol
Exact Mass244.16
IUPAC Name2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCNC1
InChIInChI=1S/C10H21BN2O4/c12-10(9(14)15,8-3-6-13-7-8)4-1-2-5-11(16)17/h8,13,16-17H,1-7,12H2,(H,14,15)
InChIKeyVSMNBLJMRLYUTE-UHFFFAOYSA-N
XLogP-0.98
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid?
The IUPAC name of 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid (CID 66833419) is 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCNC1.
What is the InChIKey of 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid?
The InChIKey is VSMNBLJMRLYUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BN2O4/c12-10(9(14)15,8-3-6-13-7-8)4-1-2-5-11(16)17/h8,13,16-17H,1-7,12H2,(H,14,15).
What are the key properties of 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid?
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid has a molecular weight of 244.10 g/mol, XLogP of -0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid is sourced from PubChem (CID 66833419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).