tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

C20H24ClN3O4S — CID 123966464

IUPACtert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C20H24ClN3O4S/c1-20(2,3)28-19(27)23(4)13-8-9-24(11-13)16-12(6-5-7-14(16)21)10-15-17(25)22-18(26)29-15/h5-7,10,13H,8-9,11H2,1-4H3,(H,22,25,26)/t13-/m1/s1
InChIKeyCYJIGHDSEDXALI-CYBMUJFWSA-N
MW437.95 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 123966464) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID123966464
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Nametert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C20H24ClN3O4S/c1-20(2,3)28-19(27)23(4)13-8-9-24(11-13)16-12(6-5-7-14(16)21)10-15-17(25)22-18(26)29-15/h5-7,10,13H,8-9,11H2,1-4H3,(H,22,25,26)/t13-/m1/s1
InChIKeyCYJIGHDSEDXALI-CYBMUJFWSA-N
XLogP4.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-hydroxypiperidin-3-yl]carbamate
CID 140567657
(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609484
N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
CID 123313798
(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262385
5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081681
5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90763012
tert-butyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
CID 58423360
tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
CID 124636399
N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide
CID 89110204
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423323
5-[(3-chloro-2-piperazin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 76782327
(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 123966464) is tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is CYJIGHDSEDXALI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-20(2,3)28-19(27)23(4)13-8-9-24(11-13)16-12(6-5-7-14(16)21)10-15-17(25)22-18(26)29-15/h5-7,10,13H,8-9,11H2,1-4H3,(H,22,25,26)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 437.95 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 123966464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).