(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C16H17NO2S — CID 122038662

IUPAC(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1cc(-c2ccccc2)cs1
InChIInChI=1S/C16H17NO2S/c18-16(19)15-7-4-8-17(15)10-14-9-13(11-20-14)12-5-2-1-3-6-12/h1-3,5-6,9,11,15H,4,7-8,10H2,(H,18,19)/t15-/m0/s1
InChIKeyXKORTIIPYLELAK-HNNXBMFYSA-N
MW287.38 g/mol
LogP3.46
Rot. Bonds4

About (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038662) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038662
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1cc(-c2ccccc2)cs1
InChIInChI=1S/C16H17NO2S/c18-16(19)15-7-4-8-17(15)10-14-9-13(11-20-14)12-5-2-1-3-6-12/h1-3,5-6,9,11,15H,4,7-8,10H2,(H,18,19)/t15-/m0/s1
InChIKeyXKORTIIPYLELAK-HNNXBMFYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038220
1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040447
(2R)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038242
(2S)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 67253384
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442132
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
(2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 51440981
(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038756
(2S)-1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038693
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
(2R)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 40787079

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 122038662) is (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1cc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XKORTIIPYLELAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)15-7-4-8-17(15)10-14-9-13(11-20-14)12-5-2-1-3-6-12/h1-3,5-6,9,11,15H,4,7-8,10H2,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).