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

C12H25BN2O4 — CID 66832903

IUPAC2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
SMILESNC(CCCCB(O)O)(CCC1CCCN1)C(=O)O
InChIInChI=1S/C12H25BN2O4/c14-12(11(16)17,6-1-2-8-13(18)19)7-5-10-4-3-9-15-10/h10,15,18-19H,1-9,14H2,(H,16,17)
InChIKeyNRIZPZYOASHKTI-UHFFFAOYSA-N
MW272.15 g/mol
LogP-0.06
Rot. Bonds9

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

2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid (PubChem CID 66832903) has the molecular formula C12H25BN2O4 and a molecular weight of 272.15 g/mol. Its IUPAC name is 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
PubChem CID66832903
Molecular FormulaC12H25BN2O4
Molecular Weight272.15 g/mol
Exact Mass272.19
IUPAC Name2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
SMILESNC(CCCCB(O)O)(CCC1CCCN1)C(=O)O
InChIInChI=1S/C12H25BN2O4/c14-12(11(16)17,6-1-2-8-13(18)19)7-5-10-4-3-9-15-10/h10,15,18-19H,1-9,14H2,(H,16,17)
InChIKeyNRIZPZYOASHKTI-UHFFFAOYSA-N
XLogP-0.06
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-0.06
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

CID 88582722
CID 88582722
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
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
CID 66832804
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
CID 67453657
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 66833203
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
CID 66833419
(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid
CID 174137011
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-6-borono-2-morpholin-2-ylhexanoic acid;dihydrochloride
CID 66833250

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid (CID 66832903) is 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid is NC(CCCCB(O)O)(CCC1CCCN1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
The InChIKey is NRIZPZYOASHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BN2O4/c14-12(11(16)17,6-1-2-8-13(18)19)7-5-10-4-3-9-15-10/h10,15,18-19H,1-9,14H2,(H,16,17).
What are the key properties of 2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid?
2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid has a molecular weight of 272.15 g/mol, XLogP of -0.06, 9 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-(2-pyrrolidin-2-ylethyl)hexanoic acid is sourced from PubChem (CID 66832903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).