tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate

C18H24N4O3S — CID 67064372

IUPACtert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1NC(c2ccccc2)=C(N)S1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(24)21-11-7-10-13(21)16(23)22-20-14(15(19)26-22)12-8-5-4-6-9-12/h4-6,8-9,13,20H,7,10-11,19H2,1-3H3/t13-/m0/s1
InChIKeyDMXVUIZLTSODLA-ZDUSSCGKSA-N
MW376.48 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67064372) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67064372
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Nametert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1NC(c2ccccc2)=C(N)S1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(24)21-11-7-10-13(21)16(23)22-20-14(15(19)26-22)12-8-5-4-6-9-12/h4-6,8-9,13,20H,7,10-11,19H2,1-3H3/t13-/m0/s1
InChIKeyDMXVUIZLTSODLA-ZDUSSCGKSA-N
XLogP2.67
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
tert-butyl (2S)-2-(4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 140885141
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
CID 177394660
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate (CID 67064372) is tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1NC(c2ccccc2)=C(N)S1.
What is the InChIKey of tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is DMXVUIZLTSODLA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2,3)25-17(24)21-11-7-10-13(21)16(23)22-20-14(15(19)26-22)12-8-5-4-6-9-12/h4-6,8-9,13,20H,7,10-11,19H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-amino-4-phenyl-3H-thiadiazole-2-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67064372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).