CID 163823517

C13H24BNO3 — CID 163823517

IUPAC—
SMILES[B][C@H](O)[C@@H]1CC(C)(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24BNO3/c1-12(2,3)18-11(17)15-7-6-13(4,5)8-9(15)10(14)16/h9-10,16H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyDJCVWRKVTKNADR-VHSXEESVSA-N
MW253.15 g/mol
LogP1.90
Rot. Bonds1

About CID 163823517

CID 163823517 (PubChem CID 163823517) has the molecular formula C13H24BNO3 and a molecular weight of 253.15 g/mol.

Molecular Properties

Compound NameCID 163823517
PubChem CID163823517
Molecular FormulaC13H24BNO3
Molecular Weight253.15 g/mol
Exact Mass253.18
IUPAC Name—
SMILES[B][C@H](O)[C@@H]1CC(C)(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24BNO3/c1-12(2,3)18-11(17)15-7-6-13(4,5)8-9(15)10(14)16/h9-10,16H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyDJCVWRKVTKNADR-VHSXEESVSA-N
XLogP1.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
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tert-butyl 2-(2-aminobenzoyl)-4,4-dimethylpiperidine-1-carboxylate
CID 10640342
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
tert-butyl 2-formyl-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 23565394
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 135393135

Frequently Asked Questions

What is the IUPAC name of CID 163823517?
The IUPAC name of CID 163823517 (CID 163823517) is not available.
What is the SMILES notation for CID 163823517?
The canonical SMILES for CID 163823517 is [B][C@H](O)[C@@H]1CC(C)(C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of CID 163823517?
The InChIKey is DJCVWRKVTKNADR-VHSXEESVSA-N. The full InChI is InChI=1S/C13H24BNO3/c1-12(2,3)18-11(17)15-7-6-13(4,5)8-9(15)10(14)16/h9-10,16H,6-8H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of CID 163823517?
CID 163823517 has a molecular weight of 253.15 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163823517 is sourced from PubChem (CID 163823517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).