tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate

C14H22N4O3S — CID 167923098

IUPACtert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCCc1nnc(NC(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22N4O3S/c1-5-10-16-17-12(22-10)15-13(20)18-8-6-7-9(18)11(19)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,17,20)/t9-/m0/s1
InChIKeyMHTGZSQQPOXPDV-VIFPVBQESA-N
MW326.42 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 167923098) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID167923098
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Nametert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCCc1nnc(NC(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22N4O3S/c1-5-10-16-17-12(22-10)15-13(20)18-8-6-7-9(18)11(19)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,17,20)/t9-/m0/s1
InChIKeyMHTGZSQQPOXPDV-VIFPVBQESA-N
XLogP2.44
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylate
CID 129380197
tert-butyl (3S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylate
CID 129380196
ethyl 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 43926612
tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998732
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpiperidin-1-yl)-4-oxobutanamide
CID 4044677
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 75382009
2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107642586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate (CID 167923098) is tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate is CCc1nnc(NC(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is MHTGZSQQPOXPDV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-5-10-16-17-12(22-10)15-13(20)18-8-6-7-9(18)11(19)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,17,20)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 167923098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).