propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate

C20H26ClN3O4S — CID 163635494

IUPACpropan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)CC1CCNC1(C#N)CC1
InChIInChI=1S/C20H26ClN3O4S/c1-14(2)28-19(25)24-12-16(29(26,27)18-6-4-3-5-17(18)21)11-15(24)7-10-23-20(13-22)8-9-20/h3-6,14-16,23H,7-12H2,1-2H3/t15?,16-/m1/s1
InChIKeyHZSMCLCAIOBXIX-OEMAIJDKSA-N
MW439.97 g/mol
LogP3.14
Rot. Bonds7

About propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate

propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 163635494) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID163635494
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Namepropan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)CC1CCNC1(C#N)CC1
InChIInChI=1S/C20H26ClN3O4S/c1-14(2)28-19(25)24-12-16(29(26,27)18-6-4-3-5-17(18)21)11-15(24)7-10-23-20(13-22)8-9-20/h3-6,14-16,23H,7-12H2,1-2H3/t15?,16-/m1/s1
InChIKeyHZSMCLCAIOBXIX-OEMAIJDKSA-N
XLogP3.14
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
CID 51033209
1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
(2R)-4-(2-chlorophenyl)sulfonyl-1-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
CID 157173571
[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate
CID 121281638
[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate
CID 121281480
1-chloro-2-[(1R,3R,4R)-3-methoxy-4-methylcyclopentyl]sulfonylbenzene;(1-cyanocyclopropyl)carbamic acid
CID 90106215
2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid
CID 121281660
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 160973321
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 144576739

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate (CID 163635494) is propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate is CC(C)OC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)CC1CCNC1(C#N)CC1.
What is the InChIKey of propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is HZSMCLCAIOBXIX-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-14(2)28-19(25)24-12-16(29(26,27)18-6-4-3-5-17(18)21)11-15(24)7-10-23-20(13-22)8-9-20/h3-6,14-16,23H,7-12H2,1-2H3/t15?,16-/m1/s1.
What are the key properties of propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate?
propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 439.97 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-(2-chlorophenyl)sulfonyl-2-[2-[(1-cyanocyclopropyl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163635494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).