tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate

C19H27ClN2O4S — CID 175517998

IUPACtert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(Cl)cc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(23)22-8-5-6-17(22)16-11-14(20)10-13-12-21(27(4,24)25)9-7-15(13)16/h10-11,17H,5-9,12H2,1-4H3
InChIKeyJJIISDKLMOEPHW-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate (PubChem CID 175517998) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
PubChem CID175517998
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Nametert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(Cl)cc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(23)22-8-5-6-17(22)16-11-14(20)10-13-12-21(27(4,24)25)9-7-15(13)16/h10-11,17H,5-9,12H2,1-4H3
InChIKeyJJIISDKLMOEPHW-UHFFFAOYSA-N
XLogP3.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
CID 175518038
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
tert-butyl (2R)-2-[6-chloro-2-[(2R)-2-hydroxypropanoyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 174160681
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
tert-butyl (2S)-2-[6-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164913033
4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
CID 174160483
tert-butyl (2S)-2-[6-chloro-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 164913222
tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912647
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 86664582
tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate
CID 175518071
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate (CID 175517998) is tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(Cl)cc2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is JJIISDKLMOEPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c1-19(2,3)26-18(23)22-8-5-6-17(22)16-11-14(20)10-13-12-21(27(4,24)25)9-7-15(13)16/h10-11,17H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 414.96 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175517998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).