tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol

C57H63N5O10 — CID 158197605

About tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol

tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol (PubChem CID 158197605) has the molecular formula C57H63N5O10 and a molecular weight of 978.16 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol.

Molecular Properties

• Compound Name: tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol
• PubChem CID: 158197605
• Molecular Formula: C57H63N5O10
• Molecular Weight: 978.16 g/mol
• Exact Mass: 977.46
• IUPAC Name: tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol
• SMILES: CC(C)(C)OC(=O)N1CC(CO)Cc2ccccc21.COC(=O)C1CNc2ccccc2C1.COC(=O)c1cnc2ccccc2c1.O=C(O)c1cnc2ccccc2c1.OCC1CNc2ccccc2C1
• InChI: InChI=1S/C15H21NO3.C11H13NO2.C11H9NO2.C10H7NO2.C10H13NO/c1-15(2,3)19-14(18)16-9-11(10-17)8-12-6-4-5-7-13(12)16;2*1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;12-7-8-5-9-3-1-2-4-10(9)11-6-8/h4-7,11,17H,8-10H2,1-3H3;2-5,9,12H,6-7H2,1H3;2-7H,1H3;1-6H,(H,12,13);1-4,8,11-12H,5-7H2
• InChIKey: GANJEYIIVGHIEI-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 209.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.16
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol?

The IUPAC name of tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol (CID 158197605) is tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol.

What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol?

The canonical SMILES for tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol is CC(C)(C)OC(=O)N1CC(CO)Cc2ccccc21.COC(=O)C1CNc2ccccc2C1.COC(=O)c1cnc2ccccc2c1.O=C(O)c1cnc2ccccc2c1.OCC1CNc2ccccc2C1.

What is the InChIKey of tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol?

The InChIKey is GANJEYIIVGHIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C11H13NO2.C11H9NO2.C10H7NO2.C10H13NO/c1-15(2,3)19-14(18)16-9-11(10-17)8-12-6-4-5-7-13(12)16;2*1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;12-7-8-5-9-3-1-2-4-10(9)11-6-8/h4-7,11,17H,8-10H2,1-3H3;2-5,9,12H,6-7H2,1H3;2-7H,1H3;1-6H,(H,12,13);1-4,8,11-12H,5-7H2.

What are the key properties of tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol?

tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol has a molecular weight of 978.16 g/mol, XLogP of 9.25, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol is sourced from PubChem (CID 158197605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).