3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C14H25N3O3S — CID 63780732

IUPAC3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCC1CCN(C)C1
InChIInChI=1S/C14H25N3O3S/c1-9(2)12-17(11(8-21-12)13(18)19)14(20)15-6-10-4-5-16(3)7-10/h9-12H,4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyRVBTYKXOMOQMQJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.13
Rot. Bonds4

About 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780732) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780732
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCC1CCN(C)C1
InChIInChI=1S/C14H25N3O3S/c1-9(2)12-17(11(8-21-12)13(18)19)14(20)15-6-10-4-5-16(3)7-10/h9-12H,4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyRVBTYKXOMOQMQJ-UHFFFAOYSA-N
XLogP1.13
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropylmethylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63792580
2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63782061
3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55236303
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780560
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
3-(dicyclopropylmethylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780949
2-propan-2-yl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106431416
3-methoxycarbonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781303
2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780340
3-[cyclopropylmethyl(propyl)carbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779873
4-methyl-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63720407
4-methoxy-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61206593

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63780732) is 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)NCC1CCN(C)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RVBTYKXOMOQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-9(2)12-17(11(8-21-12)13(18)19)14(20)15-6-10-4-5-16(3)7-10/h9-12H,4-8H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).