methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate

C16H23NO2 — CID 10515573

IUPACmethyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCCCC[C@@H]1C[C@H](C(=O)OC)c2ccccc2N1C
InChIInChI=1S/C16H23NO2/c1-4-5-8-12-11-14(16(18)19-3)13-9-6-7-10-15(13)17(12)2/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3/t12-,14+/m1/s1
InChIKeyQWXJEYZGXZXKIG-OCCSQVGLSA-N
MW261.37 g/mol
LogP3.34
Rot. Bonds4

About methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate

methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 10515573) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID10515573
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCCCC[C@@H]1C[C@H](C(=O)OC)c2ccccc2N1C
InChIInChI=1S/C16H23NO2/c1-4-5-8-12-11-14(16(18)19-3)13-9-6-7-10-15(13)17(12)2/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3/t12-,14+/m1/s1
InChIKeyQWXJEYZGXZXKIG-OCCSQVGLSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
CID 99816652
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 615024
methyl 2-(2-butylpiperazin-1-yl)benzoate
CID 75088525
methyl 1-heptyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 142683779
methyl 11-[(2-chloroacetyl)carbamoyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
CID 130348279
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136585449
methyl 3-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 77428227
(2-butyl-4-carbazol-9-yl-3,4-dihydro-2H-quinolin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 142182814
methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate
CID 102258140

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate (CID 10515573) is methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate is CCCC[C@@H]1C[C@H](C(=O)OC)c2ccccc2N1C.
What is the InChIKey of methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is QWXJEYZGXZXKIG-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-5-8-12-11-14(16(18)19-3)13-9-6-7-10-15(13)17(12)2/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate?
methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-butyl-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 10515573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).