1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

C16H22N4O6S — CID 139980911

IUPAC1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)OC(C)OC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(O)C3)n2)C1
InChIInChI=1S/C16H22N4O6S/c1-9(21)25-10(2)26-16(24)19-4-3-11(5-19)17-14(23)13-8-27-15(18-13)20-6-12(22)7-20/h8,10-12,22H,3-7H2,1-2H3,(H,17,23)/t10?,11-/m0/s1
InChIKeySZZOYDKVKCYUKN-DTIOYNMSSA-N
MW398.44 g/mol
LogP0.17
Rot. Bonds5

About 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 139980911) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID139980911
Molecular FormulaC16H22N4O6S
Molecular Weight398.44 g/mol
Exact Mass398.13
IUPAC Name1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)OC(C)OC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(O)C3)n2)C1
InChIInChI=1S/C16H22N4O6S/c1-9(21)25-10(2)26-16(24)19-4-3-11(5-19)17-14(23)13-8-27-15(18-13)20-6-12(22)7-20/h8,10-12,22H,3-7H2,1-2H3,(H,17,23)/t10?,11-/m0/s1
InChIKeySZZOYDKVKCYUKN-DTIOYNMSSA-N
XLogP0.17
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980927
2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980898
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10032039
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11764231
N-cyclopentyl-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95051461
ethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 47445179
(4R,5S,6S)-3-[1-[4-(cyclopropylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58595070
2-(2-aminoethyl)-N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 120638873
2-(aminomethyl)-N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119820666
propan-2-yl 3-acetamidopyrrolidine-1-carboxylate
CID 77434024
S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598381
methyl N-[1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 113402195

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (CID 139980911) is 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is CC(=O)OC(C)OC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(O)C3)n2)C1.
What is the InChIKey of 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SZZOYDKVKCYUKN-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H22N4O6S/c1-9(21)25-10(2)26-16(24)19-4-3-11(5-19)17-14(23)13-8-27-15(18-13)20-6-12(22)7-20/h8,10-12,22H,3-7H2,1-2H3,(H,17,23)/t10?,11-/m0/s1.
What are the key properties of 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139980911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).