ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate

C22H26N2O4 — CID 90428832

IUPACethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C)N2
InChIInChI=1S/C22H26N2O4/c1-4-27-21(25)17-10-11-19-18(12-17)20(14(2)15(3)23-19)24-22(26)28-13-16-8-6-5-7-9-16/h5-12,14-15,20,23H,4,13H2,1-3H3,(H,24,26)/t14-,15-,20+/m0/s1
InChIKeyUOEYXDVXHPCTQL-AUSJPIAWSA-N
MW382.46 g/mol
LogP4.28
Rot. Bonds5

About ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate

ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate (PubChem CID 90428832) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
PubChem CID90428832
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C)N2
InChIInChI=1S/C22H26N2O4/c1-4-27-21(25)17-10-11-19-18(12-17)20(14(2)15(3)23-19)24-22(26)28-13-16-8-6-5-7-9-16/h5-12,14-15,20,23H,4,13H2,1-3H3,(H,24,26)/t14-,15-,20+/m0/s1
InChIKeyUOEYXDVXHPCTQL-AUSJPIAWSA-N
XLogP4.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427858
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081309
ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 70789592
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 142798850
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
[(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate
CID 6709834
ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate
CID 101230330
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate (CID 90428832) is ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C)N2.
What is the InChIKey of ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The InChIKey is UOEYXDVXHPCTQL-AUSJPIAWSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-27-21(25)17-10-11-19-18(12-17)20(14(2)15(3)23-19)24-22(26)28-13-16-8-6-5-7-9-16/h5-12,14-15,20,23H,4,13H2,1-3H3,(H,24,26)/t14-,15-,20+/m0/s1.
What are the key properties of ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate is sourced from PubChem (CID 90428832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).