tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate

C19H27ClN2O3 — CID 164871921

IUPACtert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CC1N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(23)21-11-16(17(12-21)24-4)22-9-5-6-13-10-14(20)7-8-15(13)22/h7-8,10,16-17H,5-6,9,11-12H2,1-4H3
InChIKeyYDBYYXDMSQCLMJ-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate

tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 164871921) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID164871921
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CC1N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(23)21-11-16(17(12-21)24-4)22-9-5-6-13-10-14(20)7-8-15(13)22/h7-8,10,16-17H,5-6,9,11-12H2,1-4H3
InChIKeyYDBYYXDMSQCLMJ-UHFFFAOYSA-N
XLogP3.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1,2-dicarboxylate
CID 170428833
tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 170429079
tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843
tert-butyl 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 3-(3-chloro-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-4-hydroxypiperidine-1-carboxylate
CID 171817350
tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
CID 107241815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate (CID 164871921) is tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate is COC1CN(C(=O)OC(C)(C)C)CC1N1CCCc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is YDBYYXDMSQCLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(23)21-11-16(17(12-21)24-4)22-9-5-6-13-10-14(20)7-8-15(13)22/h7-8,10,16-17H,5-6,9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 164871921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).