CID 88582722

C12H23BN2O2 — CID 88582722

IUPAC—
SMILES[B]CCCCC(N)(CCC1CCCN1)C(=O)O
InChIInChI=1S/C12H23BN2O2/c13-8-2-1-6-12(14,11(16)17)7-5-10-4-3-9-15-10/h10,15H,1-9,14H2,(H,16,17)
InChIKeyVLBQCRUBGFHXFR-UHFFFAOYSA-N
MW238.14 g/mol
LogP1.06
Rot. Bonds8

About CID 88582722

CID 88582722 (PubChem CID 88582722) has the molecular formula C12H23BN2O2 and a molecular weight of 238.14 g/mol.

Molecular Properties

Compound NameCID 88582722
PubChem CID88582722
Molecular FormulaC12H23BN2O2
Molecular Weight238.14 g/mol
Exact Mass238.19
IUPAC Name—
SMILES[B]CCCCC(N)(CCC1CCCN1)C(=O)O
InChIInChI=1S/C12H23BN2O2/c13-8-2-1-6-12(14,11(16)17)7-5-10-4-3-9-15-10/h10,15H,1-9,14H2,(H,16,17)
InChIKeyVLBQCRUBGFHXFR-UHFFFAOYSA-N
XLogP1.06
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 88582722 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832903
CID 88582520
CID 88582520
CID 88582619
CID 88582619
CID 174952901
CID 174952901
6-borono-2-(methylamino)-2-[2-[(2S)-pyrrolidin-2-yl]ethyl]hexanoic acid
CID 66832725
6-borono-2-(methylamino)-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832728
2-hydroxy-2-methoxycarbonyl-4-piperidin-2-ylbutanoic acid
CID 19075764
(2R)-2-(7,7,8,8,8-pentafluorooctyl)pyrrolidine
CID 86666688
7-pyrrolidin-2-ylheptan-1-ol
CID 10330055
pyrrolidin-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 159288961
2-hydroxy-4-pyrrolidin-2-ylbutanoic acid
CID 175441511
2-(2-cyclopropylethyl)pyrrolidine
CID 23166213

Frequently Asked Questions

What is the IUPAC name of CID 88582722?
The IUPAC name of CID 88582722 (CID 88582722) is not available.
What is the SMILES notation for CID 88582722?
The canonical SMILES for CID 88582722 is [B]CCCCC(N)(CCC1CCCN1)C(=O)O.
What is the InChIKey of CID 88582722?
The InChIKey is VLBQCRUBGFHXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN2O2/c13-8-2-1-6-12(14,11(16)17)7-5-10-4-3-9-15-10/h10,15H,1-9,14H2,(H,16,17).
What are the key properties of CID 88582722?
CID 88582722 has a molecular weight of 238.14 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582722 is sourced from PubChem (CID 88582722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).