6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid

C13H27BN2O4 — CID 66832728

IUPAC6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
SMILESCNC(CCCCB(O)O)(CCC1CCCN1)C(=O)O
InChIInChI=1S/C13H27BN2O4/c1-15-13(12(17)18,7-2-3-9-14(19)20)8-6-11-5-4-10-16-11/h11,15-16,19-20H,2-10H2,1H3,(H,17,18)
InChIKeyPNJWEGOSFPPWFV-UHFFFAOYSA-N
MW286.18 g/mol
LogP0.20
Rot. Bonds10

About 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid

6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid (PubChem CID 66832728) has the molecular formula C13H27BN2O4 and a molecular weight of 286.18 g/mol. Its IUPAC name is 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid.

Molecular Properties

Compound Name6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
PubChem CID66832728
Molecular FormulaC13H27BN2O4
Molecular Weight286.18 g/mol
Exact Mass286.21
IUPAC Name6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
SMILESCNC(CCCCB(O)O)(CCC1CCCN1)C(=O)O
InChIInChI=1S/C13H27BN2O4/c1-15-13(12(17)18,7-2-3-9-14(19)20)8-6-11-5-4-10-16-11/h11,15-16,19-20H,2-10H2,1H3,(H,17,18)
InChIKeyPNJWEGOSFPPWFV-UHFFFAOYSA-N
XLogP0.20
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 50.20
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

6-borono-2-(methylamino)-2-[2-[(2S)-pyrrolidin-2-yl]ethyl]hexanoic acid
CID 66832725
2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832903
(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid
CID 71600432
CID 174952901
CID 174952901
CID 88582722
CID 88582722
(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid
CID 174137011
2-hydroxy-2-methoxycarbonyl-4-piperidin-2-ylbutanoic acid
CID 19075764
7-pyrrolidin-2-ylheptan-1-ol
CID 10330055
N-tert-butyl-3-[(2R)-pyrrolidin-2-yl]propanamide
CID 154936756
2-methyl-4-[(2S)-piperidin-2-yl]butan-2-ol
CID 143395873
N-methyl-2-[(2S)-pyrrolidin-2-yl]acetamide
CID 66778094
N-methyl-2-[(2R)-pyrrolidin-2-yl]acetamide
CID 66776546

Frequently Asked Questions

What is the IUPAC name of 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
The IUPAC name of 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid (CID 66832728) is 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid.
What is the SMILES notation for 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
The canonical SMILES for 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid is CNC(CCCCB(O)O)(CCC1CCCN1)C(=O)O.
What is the InChIKey of 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
The InChIKey is PNJWEGOSFPPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BN2O4/c1-15-13(12(17)18,7-2-3-9-14(19)20)8-6-11-5-4-10-16-11/h11,15-16,19-20H,2-10H2,1H3,(H,17,18).
What are the key properties of 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid has a molecular weight of 286.18 g/mol, XLogP of 0.20, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid is sourced from PubChem (CID 66832728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).