CID 163238113

C16H21BF2N2O3 — CID 163238113

IUPAC—
SMILES[B]c1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cnc1OC
InChIInChI=1S/C16H21BF2N2O3/c1-15(2,3)24-14(22)21-6-5-16(18,19)11(9-21)10-7-12(17)13(23-4)20-8-10/h7-8,11H,5-6,9H2,1-4H3
InChIKeyVGYCPQQSQQUCJH-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.24
Rot. Bonds2

About CID 163238113

CID 163238113 (PubChem CID 163238113) has the molecular formula C16H21BF2N2O3 and a molecular weight of 338.16 g/mol.

Molecular Properties

Compound NameCID 163238113
PubChem CID163238113
Molecular FormulaC16H21BF2N2O3
Molecular Weight338.16 g/mol
Exact Mass338.16
IUPAC Name—
SMILES[B]c1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cnc1OC
InChIInChI=1S/C16H21BF2N2O3/c1-15(2,3)24-14(22)21-6-5-16(18,19)11(9-21)10-7-12(17)13(23-4)20-8-10/h7-8,11H,5-6,9H2,1-4H3
InChIKeyVGYCPQQSQQUCJH-UHFFFAOYSA-N
XLogP2.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 163238113 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-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-hydroxypyridin-1-ium-4-yl]-4,4-difluoropiperidine-1-carboxylate
CID 177113632
tert-butyl 4,4-difluoro-3-[5-oxo-4-(1,2,2-trifluoroethyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 175468382
tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
CID 164734647
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 98006704
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 2-(5-amino-6-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115053100
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171560605
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103

Frequently Asked Questions

What is the IUPAC name of CID 163238113?
The IUPAC name of CID 163238113 (CID 163238113) is not available.
What is the SMILES notation for CID 163238113?
The canonical SMILES for CID 163238113 is [B]c1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cnc1OC.
What is the InChIKey of CID 163238113?
The InChIKey is VGYCPQQSQQUCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF2N2O3/c1-15(2,3)24-14(22)21-6-5-16(18,19)11(9-21)10-7-12(17)13(23-4)20-8-10/h7-8,11H,5-6,9H2,1-4H3.
What are the key properties of CID 163238113?
CID 163238113 has a molecular weight of 338.16 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163238113 is sourced from PubChem (CID 163238113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).