CID 166548601

C19H31BNO3S — CID 166548601

IUPAC—
SMILESCN(Cc1ccccc1[B]OC(C)(C)C(C)(C)S)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31BNO3S/c1-17(2,3)23-16(22)21(8)13-14-11-9-10-12-15(14)20-24-18(4,5)19(6,7)25/h9-12,25H,13H2,1-8H3
InChIKeyMJAILLRPDCVMQX-UHFFFAOYSA-N
MW364.34 g/mol
LogP3.80
Rot. Bonds6

About CID 166548601

CID 166548601 (PubChem CID 166548601) has the molecular formula C19H31BNO3S and a molecular weight of 364.34 g/mol.

Molecular Properties

Compound NameCID 166548601
PubChem CID166548601
Molecular FormulaC19H31BNO3S
Molecular Weight364.34 g/mol
Exact Mass364.21
IUPAC Name—
SMILESCN(Cc1ccccc1[B]OC(C)(C)C(C)(C)S)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31BNO3S/c1-17(2,3)23-16(22)21(8)13-14-11-9-10-12-15(14)20-24-18(4,5)19(6,7)25/h9-12,25H,13H2,1-8H3
InChIKeyMJAILLRPDCVMQX-UHFFFAOYSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 166548601 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 N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
tert-butyl N-methyl-N-[[2-(4-methylpentanoylamino)phenyl]methyl]carbamate
CID 60595393
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
tert-butyl N-[[2-(2-ethylbutylamino)phenyl]methyl]-N-methylcarbamate
CID 107242386
tert-butyl N-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 107242385
tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 25180911
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587

Frequently Asked Questions

What is the IUPAC name of CID 166548601?
The IUPAC name of CID 166548601 (CID 166548601) is not available.
What is the SMILES notation for CID 166548601?
The canonical SMILES for CID 166548601 is CN(Cc1ccccc1[B]OC(C)(C)C(C)(C)S)C(=O)OC(C)(C)C.
What is the InChIKey of CID 166548601?
The InChIKey is MJAILLRPDCVMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BNO3S/c1-17(2,3)23-16(22)21(8)13-14-11-9-10-12-15(14)20-24-18(4,5)19(6,7)25/h9-12,25H,13H2,1-8H3.
What are the key properties of CID 166548601?
CID 166548601 has a molecular weight of 364.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166548601 is sourced from PubChem (CID 166548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).