benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C20H22N2O4 — CID 70086052

IUPACbenzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOCNC(=O)[C@H]1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22N2O4/c1-25-14-21-19(23)17-11-16-9-5-6-10-18(16)22(12-17)20(24)26-13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyYJISZZVJLMBRGD-KRWDZBQOSA-N
MW354.41 g/mol
LogP2.72
Rot. Bonds5

About benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 70086052) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID70086052
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOCNC(=O)[C@H]1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22N2O4/c1-25-14-21-19(23)17-11-16-9-5-6-10-18(16)22(12-17)20(24)26-13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyYJISZZVJLMBRGD-KRWDZBQOSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate 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

benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid
CID 22612016
benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 22611879
3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid
CID 77325549
benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67625561
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67254134
benzyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 11337141
benzyl (3R)-3-carboxyoxy-3,4-dihydro-2H-quinoline-1-carboxylate;morpholine-4-carboxamide
CID 67754957
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
1-(2,2-dimethylpropylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902849

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 70086052) is benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COCNC(=O)[C@H]1Cc2ccccc2N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YJISZZVJLMBRGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-14-21-19(23)17-11-16-9-5-6-10-18(16)22(12-17)20(24)26-13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 70086052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).