(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H16FN3O3S — CID 129468818

IUPAC(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)Nc2ncc(Cc3ccccc3F)s2)C1
InChIInChI=1S/C16H16FN3O3S/c17-13-4-2-1-3-10(13)7-12-8-18-15(24-12)19-16(23)20-6-5-11(9-20)14(21)22/h1-4,8,11H,5-7,9H2,(H,21,22)(H,18,19,23)/t11-/m1/s1
InChIKeyCYRWADVVYKBXKN-LLVKDONJSA-N
MW349.39 g/mol
LogP2.81
Rot. Bonds4

About (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 129468818) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID129468818
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)Nc2ncc(Cc3ccccc3F)s2)C1
InChIInChI=1S/C16H16FN3O3S/c17-13-4-2-1-3-10(13)7-12-8-18-15(24-12)19-16(23)20-6-5-11(9-20)14(21)22/h1-4,8,11H,5-7,9H2,(H,21,22)(H,18,19,23)/t11-/m1/s1
InChIKeyCYRWADVVYKBXKN-LLVKDONJSA-N
XLogP2.81
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122093544
1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074653
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093547
1-[[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122074687
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55993442
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286796
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
1-[(5-propyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122088976
N-(5-benzyl-1,3-thiazol-2-yl)-3-hydroxypiperidine-1-carboxamide
CID 126767380
N-(5-benzyl-1,3-thiazol-2-yl)-3-methylpiperidine-1-carboxamide
CID 126770563

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 129468818) is (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)Nc2ncc(Cc3ccccc3F)s2)C1.
What is the InChIKey of (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CYRWADVVYKBXKN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c17-13-4-2-1-3-10(13)7-12-8-18-15(24-12)19-16(23)20-6-5-11(9-20)14(21)22/h1-4,8,11H,5-7,9H2,(H,21,22)(H,18,19,23)/t11-/m1/s1.
What are the key properties of (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129468818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).