tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate

C20H23Cl2N3O3S — CID 58581129

IUPACtert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(OC(=S)n1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2N3O3S/c1-20(2,3)28-18(26)25-9-4-5-16(25)17(13-6-7-14(21)15(22)11-13)27-19(29)24-10-8-23-12-24/h6-8,10-12,16-17H,4-5,9H2,1-3H3/t16-,17?/m0/s1
InChIKeyGXEJOYVHXAXZGR-BHWOMJMDSA-N
MW456.40 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 58581129) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate
PubChem CID58581129
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Nametert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(OC(=S)n1ccnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2N3O3S/c1-20(2,3)28-18(26)25-9-4-5-16(25)17(13-6-7-14(21)15(22)11-13)27-19(29)24-10-8-23-12-24/h6-8,10-12,16-17H,4-5,9H2,1-3H3/t16-,17?/m0/s1
InChIKeyGXEJOYVHXAXZGR-BHWOMJMDSA-N
XLogP5.48
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate (CID 58581129) is tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(OC(=S)n1ccnc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GXEJOYVHXAXZGR-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-20(2,3)28-18(26)25-9-4-5-16(25)17(13-6-7-14(21)15(22)11-13)27-19(29)24-10-8-23-12-24/h6-8,10-12,16-17H,4-5,9H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 456.40 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3,4-dichlorophenyl)-(imidazole-1-carbothioyloxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58581129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).