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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Related Compounds

(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 57331355
2-Amino-6-borono-2-piperidin-4-ylhexanoic acid
CID 66833182
2-Amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 66833376
(2R)-2-amino-6-borono-2-(2-pyrrolidin-1-ylethyl)hexanoic acid
CID 71600434
(2R,4R)-2-(4-boronobutyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
CID 149661889
Jyt5pwq695
CID 151845994
(2S,3R,4R)-4-amino-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 151892128
(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
CID 155793365
(5S,7S,8S)-8-amino-7-(3-boronopropyl)-1-azaspiro[4.4]nonane-8-carboxylic acid
CID 156011088
(3aS,4R,5S,6aR)-4-amino-5-(3-boronopropyl)-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
CID 156018653
(2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid
CID 164620702
US10098902, Example 6
CID 57331351

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).