tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride

C26H32ClN3O5S — CID 68818815

IUPACtert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CNC[C@@H]3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cl
InChIInChI=1S/C26H31N3O5S.ClH/c1-17-13-18(21-7-5-6-8-23(21)28-17)16-33-19-9-11-20(12-10-19)35(31,32)29-24-15-27-14-22(24)25(30)34-26(2,3)4;/h5-13,22,24,27,29H,14-16H2,1-4H3;1H/t22-,24+;/m0./s1
InChIKeyXASMCQYMCLLQKP-ROOQTRKKSA-N
MW534.08 g/mol
LogP3.75
Rot. Bonds7

About tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride

tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 68818815) has the molecular formula C26H32ClN3O5S and a molecular weight of 534.08 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
PubChem CID68818815
Molecular FormulaC26H32ClN3O5S
Molecular Weight534.08 g/mol
Exact Mass533.18
IUPAC Nametert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CNC[C@@H]3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cl
InChIInChI=1S/C26H31N3O5S.ClH/c1-17-13-18(21-7-5-6-8-23(21)28-17)16-33-19-9-11-20(12-10-19)35(31,32)29-24-15-27-14-22(24)25(30)34-26(2,3)4;/h5-13,22,24,27,29H,14-16H2,1-4H3;1H/t22-,24+;/m0./s1
InChIKeyXASMCQYMCLLQKP-ROOQTRKKSA-N
XLogP3.75
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
CID 73127838
(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid
CID 68817366
1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 68817316
trans-(1R,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 68819595
(3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68817241
7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 68818763
1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68818825
1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 87586652
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]oxolane-3-carboxamide
CID 11855328
tert-butyl 2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 67561637
(3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 86607899
2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid
CID 87939421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride (CID 68818815) is tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride is Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CNC[C@@H]3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cl.
What is the InChIKey of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is XASMCQYMCLLQKP-ROOQTRKKSA-N. The full InChI is InChI=1S/C26H31N3O5S.ClH/c1-17-13-18(21-7-5-6-8-23(21)28-17)16-33-19-9-11-20(12-10-19)35(31,32)29-24-15-27-14-22(24)25(30)34-26(2,3)4;/h5-13,22,24,27,29H,14-16H2,1-4H3;1H/t22-,24+;/m0./s1.
What are the key properties of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride?
tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 534.08 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 68818815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).