tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate

C19H19F2N5O4 — CID 135324934

IUPACtert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2c([N+](=O)[O-])cnc3ccc(C#N)cc23)C(F)(F)C1
InChIInChI=1S/C19H19F2N5O4/c1-18(2,3)30-17(27)25-9-15(19(20,21)10-25)24-16-12-6-11(7-22)4-5-13(12)23-8-14(16)26(28)29/h4-6,8,15H,9-10H2,1-3H3,(H,23,24)
InChIKeyRFJYOLAKLPCHCI-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 135324934) has the molecular formula C19H19F2N5O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID135324934
Molecular FormulaC19H19F2N5O4
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC Nametert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2c([N+](=O)[O-])cnc3ccc(C#N)cc23)C(F)(F)C1
InChIInChI=1S/C19H19F2N5O4/c1-18(2,3)30-17(27)25-9-15(19(20,21)10-25)24-16-12-6-11(7-22)4-5-13(12)23-8-14(16)26(28)29/h4-6,8,15H,9-10H2,1-3H3,(H,23,24)
InChIKeyRFJYOLAKLPCHCI-UHFFFAOYSA-N
XLogP3.68
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate (CID 135324934) is tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2c([N+](=O)[O-])cnc3ccc(C#N)cc23)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is RFJYOLAKLPCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4/c1-18(2,3)30-17(27)25-9-15(19(20,21)10-25)24-16-12-6-11(7-22)4-5-13(12)23-8-14(16)26(28)29/h4-6,8,15H,9-10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 419.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-cyano-3-nitroquinolin-4-yl)amino]-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 135324934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).