tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate

C22H30FN3O4 — CID 91650326

IUPACtert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)CCN2C(=O)CCc3cc(F)ccc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O4/c1-15-14-24(11-12-25(15)21(29)30-22(2,3)4)19(27)9-10-26-18-7-6-17(23)13-16(18)5-8-20(26)28/h6-7,13,15H,5,8-12,14H2,1-4H3/t15-/m1/s1
InChIKeyWVEJBDNPFNWADE-OAHLLOKOSA-N
MW419.50 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 91650326) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate
PubChem CID91650326
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Nametert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)CCN2C(=O)CCc3cc(F)ccc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O4/c1-15-14-24(11-12-25(15)21(29)30-22(2,3)4)19(27)9-10-26-18-7-6-17(23)13-16(18)5-8-20(26)28/h6-7,13,15H,5,8-12,14H2,1-4H3/t15-/m1/s1
InChIKeyWVEJBDNPFNWADE-OAHLLOKOSA-N
XLogP2.96
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate (CID 91650326) is tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)CCN2C(=O)CCc3cc(F)ccc32)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is WVEJBDNPFNWADE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-15-14-24(11-12-25(15)21(29)30-22(2,3)4)19(27)9-10-26-18-7-6-17(23)13-16(18)5-8-20(26)28/h6-7,13,15H,5,8-12,14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91650326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).