tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate

C18H20ClFN2O2 — CID 122441845

IUPACtert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C18H20ClFN2O2/c1-18(2,3)24-17(23)22-8-4-5-15(22)13-9-11-6-7-12(20)10-14(11)21-16(13)19/h6-7,9-10,15H,4-5,8H2,1-3H3
InChIKeyRPZKQEMFJZCCIX-UHFFFAOYSA-N
MW350.82 g/mol
LogP5.10
Rot. Bonds1

About tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 122441845) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate
PubChem CID122441845
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Nametert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc2ccc(F)cc2nc1Cl
InChIInChI=1S/C18H20ClFN2O2/c1-18(2,3)24-17(23)22-8-4-5-15(22)13-9-11-6-7-12(20)10-14(11)21-16(13)19/h6-7,9-10,15H,4-5,8H2,1-3H3
InChIKeyRPZKQEMFJZCCIX-UHFFFAOYSA-N
XLogP5.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.82
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)piperazine-1-carboxylate
CID 44307899
US11142526, Example 55
CID 137532988
US11142526, Example 49
CID 137533150
US11142526, Example 56
CID 137533152
US11142526, Example 57
CID 137533154
3H-Azepino(4,5-b)quinoline-3-carboxylic acid, 1,2,4,5-tetrahydro-11-methyl-, ethyl ester
CID 3044008
Mls002919893
CID 277755
Tert-butyl 1,3-dihydropyrrolo[3,4-b]quinoline-2-carboxylate
CID 287008
4-(4-Boc-piperazin-1-yl)-2-methylquinoline
CID 17750604
Ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate
CID 2823489
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentylacetamide
CID 856829
Ethyl 3-(2-quinolyl)-1,2-dihydroquinolinecarboxylate
CID 3782038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate (CID 122441845) is tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc2ccc(F)cc2nc1Cl.
What is the InChIKey of tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is RPZKQEMFJZCCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-18(2,3)24-17(23)22-8-4-5-15(22)13-9-11-6-7-12(20)10-14(11)21-16(13)19/h6-7,9-10,15H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 350.82 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-7-fluoroquinolin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122441845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).