1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C10H13N3O4S — CID 66378244

IUPAC1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCc1nc(C(=O)N2CC(O)CC2C(=O)O)cs1
InChIInChI=1S/C10H13N3O4S/c11-2-8-12-6(4-18-8)9(15)13-3-5(14)1-7(13)10(16)17/h4-5,7,14H,1-3,11H2,(H,16,17)
InChIKeyXTAJSFOSLLVPRX-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.74
Rot. Bonds3

About 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 66378244) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID66378244
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCc1nc(C(=O)N2CC(O)CC2C(=O)O)cs1
InChIInChI=1S/C10H13N3O4S/c11-2-8-12-6(4-18-8)9(15)13-3-5(14)1-7(13)10(16)17/h4-5,7,14H,1-3,11H2,(H,16,17)
InChIKeyXTAJSFOSLLVPRX-UHFFFAOYSA-N
XLogP-0.74
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65199509
(4R)-3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 66376704
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 79000253
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 66391047
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593147
(2S,4S)-4-hydroxy-1-(thiadiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65214873
4-hydroxy-1-(thiadiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65214861
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 66376509
3-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 66380813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 66378244) is 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is NCc1nc(C(=O)N2CC(O)CC2C(=O)O)cs1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XTAJSFOSLLVPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c11-2-8-12-6(4-18-8)9(15)13-3-5(14)1-7(13)10(16)17/h4-5,7,14H,1-3,11H2,(H,16,17).
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66378244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).