tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate

C22H26ClNO3 — CID 25261891

IUPACtert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C1=CCC[C@@]2(O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C22H26ClNO3/c1-21(2,3)27-20(25)24-14-6-9-18-19(24)10-5-12-22(18,26)13-11-16-7-4-8-17(23)15-16/h4,7-8,10,15,18,26H,5-6,9,12,14H2,1-3H3/t18?,22-/m1/s1
InChIKeyXHEBUYKCZFYTGT-LMNIDFBRSA-N
MW387.91 g/mol
LogP4.75
Rot. Bonds

About tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate

tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate (PubChem CID 25261891) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate
PubChem CID25261891
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Nametert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C1=CCC[C@@]2(O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C22H26ClNO3/c1-21(2,3)27-20(25)24-14-6-9-18-19(24)10-5-12-22(18,26)13-11-16-7-4-8-17(23)15-16/h4,7-8,10,15,18,26H,5-6,9,12,14H2,1-3H3/t18?,22-/m1/s1
InChIKeyXHEBUYKCZFYTGT-LMNIDFBRSA-N
XLogP4.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 25258982
tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11960999
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 110145856
tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate
CID 52731080
tert-butyl 4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]piperidine-1-carboxylate
CID 52731131
tert-butyl (3S,4S)-4-(3-chlorophenoxy)-3-hydroxy-3-methylpiperidine-1-carboxylate
CID 110145824
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate (CID 25261891) is tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2C1=CCC[C@@]2(O)C#Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate?
The InChIKey is XHEBUYKCZFYTGT-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-21(2,3)27-20(25)24-14-6-9-18-19(24)10-5-12-22(18,26)13-11-16-7-4-8-17(23)15-16/h4,7-8,10,15,18,26H,5-6,9,12,14H2,1-3H3/t18?,22-/m1/s1.
What are the key properties of tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate?
tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 4.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[2-(3-chlorophenyl)ethynyl]-5-hydroxy-2,3,4,4a,6,7-hexahydroquinoline-1-carboxylate is sourced from PubChem (CID 25261891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).