3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid

C12H18N2O2S — CID 106984198

IUPAC3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2cscn2)C1
InChIInChI=1S/C12H18N2O2S/c1-9(2)12(11(15)16)3-4-14(7-12)5-10-6-17-8-13-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyYVUFKGNYIARVJI-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.08
Rot. Bonds4

About 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid

3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106984198) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID106984198
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2cscn2)C1
InChIInChI=1S/C12H18N2O2S/c1-9(2)12(11(15)16)3-4-14(7-12)5-10-6-17-8-13-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyYVUFKGNYIARVJI-UHFFFAOYSA-N
XLogP2.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-(1,2-oxazol-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984444
1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984298
4-but-3-enyl-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxylic acid
CID 154845981
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984320
4-[[(3S)-3-fluoro-3-methylpiperidin-1-yl]methyl]-1,3-thiazole
CID 129488154
2-methyl-1-(1,3-thiazol-4-ylmethyl)piperidine-2-carboxylic acid
CID 104598838
3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol
CID 72845510
(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol
CID 97110053
[3-propyl-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]methanol
CID 70759213

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid (CID 106984198) is 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(Cc2cscn2)C1.
What is the InChIKey of 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YVUFKGNYIARVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(2)12(11(15)16)3-4-14(7-12)5-10-6-17-8-13-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).