tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate

C20H24ClF2N3O2 — CID 59631133

IUPACtert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C20H24ClF2N3O2/c1-11-10-25(6-7-26(11)19(27)28-20(3,4)5)18-12(2)17(21)16-14(23)8-13(22)9-15(16)24-18/h8-9,11H,6-7,10H2,1-5H3/t11-/m0/s1
InChIKeyKSODHQPESZCMFG-NSHDSACASA-N
MW411.88 g/mol
LogP4.92
Rot. Bonds1

About tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 59631133) has the molecular formula C20H24ClF2N3O2 and a molecular weight of 411.88 g/mol. Its IUPAC name is tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate
PubChem CID59631133
Molecular FormulaC20H24ClF2N3O2
Molecular Weight411.88 g/mol
Exact Mass411.15
IUPAC Nametert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C20H24ClF2N3O2/c1-11-10-25(6-7-26(11)19(27)28-20(3,4)5)18-12(2)17(21)16-14(23)8-13(22)9-15(16)24-18/h8-9,11H,6-7,10H2,1-5H3/t11-/m0/s1
InChIKeyKSODHQPESZCMFG-NSHDSACASA-N
XLogP4.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

Polarazine
CID 872030
Piperazine, 1-acetyl-4-(2-quinolinyl)-, monohydrochloride
CID 3063577
1-Piperazinecarboxamide, N,N-diethyl-4-(2-quinolinyl)-, monohydrochloride
CID 3063583
Tert-butyl 4-(2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 24752963
Ethyl 4-(2-quinolyl)piperazinecarboxylate
CID 670873
tert-butyl N-methyl-N-quinolin-2-ylcarbamate
CID 56795189
4-(7-fluoroquinolin-2-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 71871451
1-[4-(7-Fluoroquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 71996577
Ethyl 4-[2-(quinolin-2-ylamino)ethylamino]piperidine-1-carboxylate
CID 75380831
2-tert-Butoxycarbonylamino-7-chloro-4-[4-(4-fluorophenylaminocarbonyl)piperazin-1-yl]quinoline
CID 21101591
Tert-butyl 4-[7-chloro-2-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
CID 21101825
4-[4-(Butoxycarbonyl)piperazin-1-yl]-7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinoline
CID 21101940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate (CID 59631133) is tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is KSODHQPESZCMFG-NSHDSACASA-N. The full InChI is InChI=1S/C20H24ClF2N3O2/c1-11-10-25(6-7-26(11)19(27)28-20(3,4)5)18-12(2)17(21)16-14(23)8-13(22)9-15(16)24-18/h8-9,11H,6-7,10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 411.88 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59631133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).