(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

C13H17NO3S — CID 124682168

IUPAC(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CC[C@H](C(=O)O)C1)c1cccs1
InChIInChI=1S/C13H17NO3S/c1-13(2,10-4-3-7-18-10)12(17)14-6-5-9(8-14)11(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyMCQYMMOSMIPXCR-VIFPVBQESA-N
MW267.35 g/mol
LogP1.96
Rot. Bonds3

About (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 124682168) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID124682168
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CC[C@H](C(=O)O)C1)c1cccs1
InChIInChI=1S/C13H17NO3S/c1-13(2,10-4-3-7-18-10)12(17)14-6-5-9(8-14)11(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyMCQYMMOSMIPXCR-VIFPVBQESA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 124682168) is (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is CC(C)(C(=O)N1CC[C@H](C(=O)O)C1)c1cccs1.
What is the InChIKey of (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MCQYMMOSMIPXCR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,10-4-3-7-18-10)12(17)14-6-5-9(8-14)11(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124682168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).