2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C19H29N3O5S — CID 69476044

IUPAC2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Cc2nc(C(C)(C)C)sc2C(=O)O)C1
InChIInChI=1S/C19H29N3O5S/c1-18(2,3)16-21-12(14(28-16)15(24)25)9-13(23)22-8-7-11(10-22)20-17(26)27-19(4,5)6/h11H,7-10H2,1-6H3,(H,20,26)(H,24,25)
InChIKeyVOJDZUXYTNCPAT-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.81
Rot. Bonds4

About 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69476044) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69476044
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Cc2nc(C(C)(C)C)sc2C(=O)O)C1
InChIInChI=1S/C19H29N3O5S/c1-18(2,3)16-21-12(14(28-16)15(24)25)9-13(23)22-8-7-11(10-22)20-17(26)27-19(4,5)6/h11H,7-10H2,1-6H3,(H,20,26)(H,24,25)
InChIKeyVOJDZUXYTNCPAT-UHFFFAOYSA-N
XLogP2.81
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-(3-chloropropanoyl)pyrrolidin-3-yl]carbamate
CID 170409265
tert-butyl N-[(3R)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]carbamate
CID 70792371
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl carbamate;4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 142587784
tert-butyl N-[(3R)-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133383826
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
CID 165429508
tert-butyl N-[(3S)-1-(4-methoxybutanoyl)pyrrolidin-3-yl]carbamate
CID 171063625
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl N-[1-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 89317609
tert-butyl N-[1-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]carbamate
CID 71708240

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69476044) is 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)NC1CCN(C(=O)Cc2nc(C(C)(C)C)sc2C(=O)O)C1.
What is the InChIKey of 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VOJDZUXYTNCPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-18(2,3)16-21-12(14(28-16)15(24)25)9-13(23)22-8-7-11(10-22)20-17(26)27-19(4,5)6/h11H,7-10H2,1-6H3,(H,20,26)(H,24,25).
What are the key properties of 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69476044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).