[(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

C22H34BN2O5+ — CID 67194070

IUPAC[(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C22H33BN2O5/c1-9-24(20(27)28)18-12-14(2)25(8,15(3)26)19-11-10-16(13-17(18)19)23-29-21(4,5)22(6,7)30-23/h10-11,13-14,18H,9,12H2,1-8H3/p+1/t14-,18?,25+/m0/s1
InChIKeyZZNBGSHXJMZTNT-MMYPTSCOSA-O
MW417.34 g/mol
LogP3.30
Rot. Bonds3

About [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

[(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 67194070) has the molecular formula C22H34BN2O5+ and a molecular weight of 417.34 g/mol. Its IUPAC name is [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
PubChem CID67194070
Molecular FormulaC22H34BN2O5+
Molecular Weight417.34 g/mol
Exact Mass417.26
IUPAC Name[(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C22H33BN2O5/c1-9-24(20(27)28)18-12-14(2)25(8,15(3)26)19-11-10-16(13-17(18)19)23-29-21(4,5)22(6,7)30-23/h10-11,13-14,18H,9,12H2,1-8H3/p+1/t14-,18?,25+/m0/s1
InChIKeyZZNBGSHXJMZTNT-MMYPTSCOSA-O
XLogP3.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The IUPAC name of [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 67194070) is [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The canonical SMILES for [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is CCN(C(=O)O)C1C[C@H](C)[N@+](C)(C(C)=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The InChIKey is ZZNBGSHXJMZTNT-MMYPTSCOSA-O. The full InChI is InChI=1S/C22H33BN2O5/c1-9-24(20(27)28)18-12-14(2)25(8,15(3)26)19-11-10-16(13-17(18)19)23-29-21(4,5)22(6,7)30-23/h10-11,13-14,18H,9,12H2,1-8H3/p+1/t14-,18?,25+/m0/s1.
What are the key properties of [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
[(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 417.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-acetyl-1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67194070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).