1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H23N3O3S — CID 122001026

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2nc(C(C)(C)C)cs2)C1
InChIInChI=1S/C15H23N3O3S/c1-14(2,3)10-8-22-11(17-10)7-16-13(21)18-6-5-15(4,9-18)12(19)20/h8H,5-7,9H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyRLUUKPUHFBWBDK-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.45
Rot. Bonds3

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122001026) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122001026
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2nc(C(C)(C)C)cs2)C1
InChIInChI=1S/C15H23N3O3S/c1-14(2,3)10-8-22-11(17-10)7-16-13(21)18-6-5-15(4,9-18)12(19)20/h8H,5-7,9H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyRLUUKPUHFBWBDK-UHFFFAOYSA-N
XLogP2.45
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017386
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
3-methyl-1-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010777
(3S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methyl-5-oxopiperazine-1-carboxamide
CID 164641447
3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147322
3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004642
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111104396
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257378
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114184272
1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122004897
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 126792438
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115991358

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122001026) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2nc(C(C)(C)C)cs2)C1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RLUUKPUHFBWBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-14(2,3)10-8-22-11(17-10)7-16-13(21)18-6-5-15(4,9-18)12(19)20/h8H,5-7,9H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122001026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).