(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid

C16H18N2O3S — CID 125149514

IUPAC(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C16H18N2O3S/c19-15(18-9-8-11(10-18)16(20)21)7-3-6-14-17-12-4-1-2-5-13(12)22-14/h1-2,4-5,11H,3,6-10H2,(H,20,21)/t11-/m1/s1
InChIKeyXIFIPZBPIMAQBM-LLVKDONJSA-N
MW318.40 g/mol
LogP2.55
Rot. Bonds5

About (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125149514) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125149514
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C16H18N2O3S/c19-15(18-9-8-11(10-18)16(20)21)7-3-6-14-17-12-4-1-2-5-13(12)22-14/h1-2,4-5,11H,3,6-10H2,(H,20,21)/t11-/m1/s1
InChIKeyXIFIPZBPIMAQBM-LLVKDONJSA-N
XLogP2.55
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
2-[(2R)-4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 124704903
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 119247708
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55812910

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid (CID 125149514) is (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)CCCc2nc3ccccc3s2)C1.
What is the InChIKey of (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XIFIPZBPIMAQBM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15(18-9-8-11(10-18)16(20)21)7-3-6-14-17-12-4-1-2-5-13(12)22-14/h1-2,4-5,11H,3,6-10H2,(H,20,21)/t11-/m1/s1.
What are the key properties of (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).