tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate

C18H25NO4S — CID 91353543

IUPACtert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate
SMILESCOC(=S)c1ccc(C)cc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25NO4S/c1-12-6-7-14(16(24)21-5)15(10-12)22-13-8-9-19(11-13)17(20)23-18(2,3)4/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyAFYBEISMKZEAPL-ZDUSSCGKSA-N
MW351.47 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 91353543) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate
PubChem CID91353543
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Nametert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate
SMILESCOC(=S)c1ccc(C)cc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25NO4S/c1-12-6-7-14(16(24)21-5)15(10-12)22-13-8-9-19(11-13)17(20)23-18(2,3)4/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyAFYBEISMKZEAPL-ZDUSSCGKSA-N
XLogP3.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate (CID 91353543) is tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate is COC(=S)c1ccc(C)cc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is AFYBEISMKZEAPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-6-7-14(16(24)21-5)15(10-12)22-13-8-9-19(11-13)17(20)23-18(2,3)4/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methoxycarbothioyl-5-methylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91353543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).