tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate

C18H20Cl2N2O2 — CID 132990407

IUPACtert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2c(Cl)cc(Cl)cc2cc1N1CCCC1
InChIInChI=1S/C18H20Cl2N2O2/c1-18(2,3)24-17(23)16-14(22-6-4-5-7-22)9-11-8-12(19)10-13(20)15(11)21-16/h8-10H,4-7H2,1-3H3
InChIKeyKFHYXXLJUYCQBZ-UHFFFAOYSA-N
MW367.28 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate

tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate (PubChem CID 132990407) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate
PubChem CID132990407
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Nametert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2c(Cl)cc(Cl)cc2cc1N1CCCC1
InChIInChI=1S/C18H20Cl2N2O2/c1-18(2,3)24-17(23)16-14(22-6-4-5-7-22)9-11-8-12(19)10-13(20)15(11)21-16/h8-10H,4-7H2,1-3H3
InChIKeyKFHYXXLJUYCQBZ-UHFFFAOYSA-N
XLogP5.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate
CID 132990403
tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate
CID 10902274
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate
CID 54414872
tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
CID 143612148
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698
tert-butyl 6-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pyridine-2-carboxylate
CID 167881776
2-(2,4-dichlorophenoxy)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 17376907
tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533291
tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
CID 163275997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate (CID 132990407) is tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate is CC(C)(C)OC(=O)c1nc2c(Cl)cc(Cl)cc2cc1N1CCCC1.
What is the InChIKey of tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
The InChIKey is KFHYXXLJUYCQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-18(2,3)24-17(23)16-14(22-6-4-5-7-22)9-11-8-12(19)10-13(20)15(11)21-16/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate has a molecular weight of 367.28 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate is sourced from PubChem (CID 132990407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).