(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid

C14H29BN2O4 — CID 71600432

IUPAC(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid
SMILESCN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C14H29BN2O4/c1-16-14(13(18)19,7-3-4-9-15(20)21)8-12-17-10-5-2-6-11-17/h16,20-21H,2-12H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyRGYLESKLFDZGCD-CQSZACIVSA-N
MW300.21 g/mol
LogP0.55
Rot. Bonds10

About (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid

(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid (PubChem CID 71600432) has the molecular formula C14H29BN2O4 and a molecular weight of 300.21 g/mol. Its IUPAC name is (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid
PubChem CID71600432
Molecular FormulaC14H29BN2O4
Molecular Weight300.21 g/mol
Exact Mass300.22
IUPAC Name(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid
SMILESCN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C14H29BN2O4/c1-16-14(13(18)19,7-3-4-9-15(20)21)8-12-17-10-5-2-6-11-17/h16,20-21H,2-12H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyRGYLESKLFDZGCD-CQSZACIVSA-N
XLogP0.55
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 50.55
H-Bond Donors ≤ 54
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

2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid;dihydrochloride
CID 142749169
6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832728
6-borono-2-(methylamino)-2-[2-[(2S)-pyrrolidin-2-yl]ethyl]hexanoic acid
CID 66832725
5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106805653
2,2-dimethyl-6-piperidin-1-ylhexanoic acid
CID 106713861
2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
CID 66832768
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid
CID 106805845
2-ethyl-2-(methylamino)-5-(4-propan-2-ylpiperidin-1-yl)pentanoic acid
CID 106806550
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
CID 67453657
2-ethyl-5-(4-ethyl-4-methylpiperidin-1-yl)-2-(methylamino)pentanoic acid
CID 106806196
2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 66833071

Frequently Asked Questions

What is the IUPAC name of (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid?
The IUPAC name of (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid (CID 71600432) is (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid.
What is the SMILES notation for (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid?
The canonical SMILES for (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid is CN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid?
The InChIKey is RGYLESKLFDZGCD-CQSZACIVSA-N. The full InChI is InChI=1S/C14H29BN2O4/c1-16-14(13(18)19,7-3-4-9-15(20)21)8-12-17-10-5-2-6-11-17/h16,20-21H,2-12H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid?
(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid has a molecular weight of 300.21 g/mol, XLogP of 0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid is sourced from PubChem (CID 71600432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).