tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate

C21H29Cl2N3O6S — CID 142783619

IUPACtert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(CS(=O)(=O)N1CCc2cc(Cl)ccc2C1Cl)N(O)C=O
InChIInChI=1S/C21H29Cl2N3O6S/c1-21(2,3)32-20(28)24-9-4-5-17(24)18(25(29)13-27)12-33(30,31)26-10-8-14-11-15(22)6-7-16(14)19(26)23/h6-7,11,13,17-19,29H,4-5,8-10,12H2,1-3H3
InChIKeyFARWMGSYELAYDC-UHFFFAOYSA-N
MW522.45 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 142783619) has the molecular formula C21H29Cl2N3O6S and a molecular weight of 522.45 g/mol. Its IUPAC name is tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID142783619
Molecular FormulaC21H29Cl2N3O6S
Molecular Weight522.45 g/mol
Exact Mass521.12
IUPAC Nametert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(CS(=O)(=O)N1CCc2cc(Cl)ccc2C1Cl)N(O)C=O
InChIInChI=1S/C21H29Cl2N3O6S/c1-21(2,3)32-20(28)24-9-4-5-17(24)18(25(29)13-27)12-33(30,31)26-10-8-14-11-15(22)6-7-16(14)19(26)23/h6-7,11,13,17-19,29H,4-5,8-10,12H2,1-3H3
InChIKeyFARWMGSYELAYDC-UHFFFAOYSA-N
XLogP3.38
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-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

Related Compounds

tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
CID 87409054
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153167074
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (2R)-2-[(1R)-1-(2-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 16720846
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 140885149
tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
CID 175517998
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate (CID 142783619) is tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(CS(=O)(=O)N1CCc2cc(Cl)ccc2C1Cl)N(O)C=O.
What is the InChIKey of tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is FARWMGSYELAYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O6S/c1-21(2,3)32-20(28)24-9-4-5-17(24)18(25(29)13-27)12-33(30,31)26-10-8-14-11-15(22)6-7-16(14)19(26)23/h6-7,11,13,17-19,29H,4-5,8-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 522.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(1,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142783619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).