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

C19H19NO4 — CID 70085551

IUPACbenzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)O[C@H]1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H19NO4/c1-14(21)24-17-11-16-9-5-6-10-18(16)20(12-17)19(22)23-13-15-7-3-2-4-8-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyUAGSMPSHJZQJKY-KRWDZBQOSA-N
MW325.36 g/mol
LogP3.32
Rot. Bonds3

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

benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 70085551) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID70085551
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)O[C@H]1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H19NO4/c1-14(21)24-17-11-16-9-5-6-10-18(16)20(12-17)19(22)23-13-15-7-3-2-4-8-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyUAGSMPSHJZQJKY-KRWDZBQOSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl (3R)-3-carboxyoxy-3,4-dihydro-2H-quinoline-1-carboxylate;morpholine-4-carboxamide
CID 67754957
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 (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70086052
(1-ethyl-3,4-dihydro-2H-quinolin-3-yl) acetate
CID 174458357
benzyl 4-acetyloxypyrazolidine-1-carboxylate
CID 71102749
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate
CID 143838657
benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67254134
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 70085551) is benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate is CC(=O)O[C@H]1Cc2ccccc2N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UAGSMPSHJZQJKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14(21)24-17-11-16-9-5-6-10-18(16)20(12-17)19(22)23-13-15-7-3-2-4-8-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 70085551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).