tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C14H19N3O4S — CID 118980438

IUPACtert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(C=O)s2)C1
InChIInChI=1S/C14H19N3O4S/c1-14(2,3)21-13(20)17-5-4-9(7-17)11(19)16-12-15-6-10(8-18)22-12/h6,8-9H,4-5,7H2,1-3H3,(H,15,16,19)
InChIKeyFLSNMYDLDBQGSJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118980438) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID118980438
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Nametert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(C=O)s2)C1
InChIInChI=1S/C14H19N3O4S/c1-14(2,3)21-13(20)17-5-4-9(7-17)11(19)16-12-15-6-10(8-18)22-12/h6,8-9H,4-5,7H2,1-3H3,(H,15,16,19)
InChIKeyFLSNMYDLDBQGSJ-UHFFFAOYSA-N
XLogP2.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
tert-butyl 3-[[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 118980447
tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 56794868
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
CID 140853861
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 174379920
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl (3R)-3-(quinolin-4-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 164884595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 118980438) is tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(C=O)s2)C1.
What is the InChIKey of tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FLSNMYDLDBQGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-14(2,3)21-13(20)17-5-4-9(7-17)11(19)16-12-15-6-10(8-18)22-12/h6,8-9H,4-5,7H2,1-3H3,(H,15,16,19).
What are the key properties of tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118980438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).