CID 140895212

C22H24BN2O2 — CID 140895212

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC=C[C@@H](N2c3ccccc3[B]c3ccccc32)C1
InChIInChI=1S/C22H24BN2O2/c1-22(2,3)27-21(26)24-14-8-9-16(15-24)25-19-12-6-4-10-17(19)23-18-11-5-7-13-20(18)25/h4-13,16H,14-15H2,1-3H3/t16-/m1/s1
InChIKeyIJLPEMHCDYRCIS-MRXNPFEDSA-N
MW359.26 g/mol
LogP2.97
Rot. Bonds1

About CID 140895212

CID 140895212 (PubChem CID 140895212) has the molecular formula C22H24BN2O2 and a molecular weight of 359.26 g/mol.

Molecular Properties

Compound NameCID 140895212
PubChem CID140895212
Molecular FormulaC22H24BN2O2
Molecular Weight359.26 g/mol
Exact Mass359.19
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC=C[C@@H](N2c3ccccc3[B]c3ccccc32)C1
InChIInChI=1S/C22H24BN2O2/c1-22(2,3)27-21(26)24-14-8-9-16(15-24)25-19-12-6-4-10-17(19)23-18-11-5-7-13-20(18)25/h4-13,16H,14-15H2,1-3H3/t16-/m1/s1
InChIKeyIJLPEMHCDYRCIS-MRXNPFEDSA-N
XLogP2.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 140895212 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

tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 126690557
tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11351099
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 167461421
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
CID 171146540
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
CID 66727185

Frequently Asked Questions

What is the IUPAC name of CID 140895212?
The IUPAC name of CID 140895212 (CID 140895212) is not available.
What is the SMILES notation for CID 140895212?
The canonical SMILES for CID 140895212 is CC(C)(C)OC(=O)N1CC=C[C@@H](N2c3ccccc3[B]c3ccccc32)C1.
What is the InChIKey of CID 140895212?
The InChIKey is IJLPEMHCDYRCIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24BN2O2/c1-22(2,3)27-21(26)24-14-8-9-16(15-24)25-19-12-6-4-10-17(19)23-18-11-5-7-13-20(18)25/h4-13,16H,14-15H2,1-3H3/t16-/m1/s1.
What are the key properties of CID 140895212?
CID 140895212 has a molecular weight of 359.26 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140895212 is sourced from PubChem (CID 140895212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).