2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O4S — CID 115965885

IUPAC2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)C1CCN(C(=O)NCc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C12H17N3O4S/c1-7(16)8-2-3-15(5-8)12(19)13-4-10-14-9(6-20-10)11(17)18/h6-8,16H,2-5H2,1H3,(H,13,19)(H,17,18)
InChIKeyCRVQFLGUDXQHFI-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.75
Rot. Bonds4

About 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 115965885) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID115965885
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)C1CCN(C(=O)NCc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C12H17N3O4S/c1-7(16)8-2-3-15(5-8)12(19)13-4-10-14-9(6-20-10)11(17)18/h6-8,16H,2-5H2,1H3,(H,13,19)(H,17,18)
InChIKeyCRVQFLGUDXQHFI-UHFFFAOYSA-N
XLogP0.75
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962114
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962679
2-[[(4-ethylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380157
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 107886516
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
2-[(1-cyclopropylbutan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380956
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 115965885) is 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(O)C1CCN(C(=O)NCc2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CRVQFLGUDXQHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(16)8-2-3-15(5-8)12(19)13-4-10-14-9(6-20-10)11(17)18/h6-8,16H,2-5H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115965885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).