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

C12H15NO3S — CID 95020157

IUPAC(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C12H15NO3S/c1-12(11(15)16)4-5-13(8-12)10(14)7-9-3-2-6-17-9/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyMRSJBRINVJOEPB-LBPRGKRZSA-N
MW253.32 g/mol
LogP1.61
Rot. Bonds3

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

(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 95020157) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID95020157
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C12H15NO3S/c1-12(11(15)16)4-5-13(8-12)10(14)7-9-3-2-6-17-9/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyMRSJBRINVJOEPB-LBPRGKRZSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid (CID 95020157) is (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)Cc2cccs2)C1.
What is the InChIKey of (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MRSJBRINVJOEPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-12(11(15)16)4-5-13(8-12)10(14)7-9-3-2-6-17-9/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95020157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).