1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H21N3O3S — CID 122001409

IUPAC1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CCNC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C14H21N3O3S/c1-9-11(21-10(2)16-9)4-6-15-13(20)17-7-5-14(3,8-17)12(18)19/h4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyUSWWJQDRRLBYHJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.81
Rot. Bonds4

About 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122001409) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122001409
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CCNC(=O)N2CCC(C)(C(=O)O)C2)s1
InChIInChI=1S/C14H21N3O3S/c1-9-11(21-10(2)16-9)4-6-15-13(20)17-7-5-14(3,8-17)12(18)19/h4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyUSWWJQDRRLBYHJ-UHFFFAOYSA-N
XLogP1.81
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001403
3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147322
3-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106420605
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
3-methyl-1-[[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086847
3-methyl-1-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55166161
1-[2-(methanesulfonamido)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149485
1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085
1-(2-carbamoyloxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 83203614
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114184272
(3R)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
CID 97067014
3-methyl-1-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114516429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122001409) is 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nc(C)c(CCNC(=O)N2CCC(C)(C(=O)O)C2)s1.
What is the InChIKey of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is USWWJQDRRLBYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-11(21-10(2)16-9)4-6-15-13(20)17-7-5-14(3,8-17)12(18)19/h4-8H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122001409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).