ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

C17H25NO2 — CID 166139196

IUPACethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCCCC[C@@H]1Cc2ccccc2N[C@@H]1C(=O)OCC
InChIInChI=1S/C17H25NO2/c1-3-5-6-10-14-12-13-9-7-8-11-15(13)18-16(14)17(19)20-4-2/h7-9,11,14,16,18H,3-6,10,12H2,1-2H3/t14-,16+/m1/s1
InChIKeyBRDLBKYTOMLXTD-ZBFHGGJFSA-N
MW275.39 g/mol
LogP3.78
Rot. Bonds6

About ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 166139196) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID166139196
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCCCC[C@@H]1Cc2ccccc2N[C@@H]1C(=O)OCC
InChIInChI=1S/C17H25NO2/c1-3-5-6-10-14-12-13-9-7-8-11-15(13)18-16(14)17(19)20-4-2/h7-9,11,14,16,18H,3-6,10,12H2,1-2H3/t14-,16+/m1/s1
InChIKeyBRDLBKYTOMLXTD-ZBFHGGJFSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 159251036
CID 159251036
ethyl 2,3-dihydro-1H-indole-2-carboxylate;tetrachlorostannane;hydrochloride
CID 70480202
2-nonyl-2,3-dihydro-1H-indole
CID 65041926
3-butyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 141481871
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate
CID 18637669
octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
CID 61301717
2-hexyl-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106778414
ethyl 4-hydroxy-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 175824134
ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate
CID 174459150
(2S)-N-butyl-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148251
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 166139196) is ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is CCCCC[C@@H]1Cc2ccccc2N[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is BRDLBKYTOMLXTD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-6-10-14-12-13-9-7-8-11-15(13)18-16(14)17(19)20-4-2/h7-9,11,14,16,18H,3-6,10,12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 166139196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).