(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid

C12H12N2O2S — CID 146461396

IUPAC(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(S[C@@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C12H12N2O2S/c13-7-9-1-3-10(4-2-9)17-11-5-6-14(8-11)12(15)16/h1-4,11H,5-6,8H2,(H,15,16)/t11-/m1/s1
InChIKeyUHXLSENWUHAJKE-LLVKDONJSA-N
MW248.31 g/mol
LogP2.40
Rot. Bonds2

About (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid

(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid (PubChem CID 146461396) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid
PubChem CID146461396
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(S[C@@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C12H12N2O2S/c13-7-9-1-3-10(4-2-9)17-11-5-6-14(8-11)12(15)16/h1-4,11H,5-6,8H2,(H,15,16)/t11-/m1/s1
InChIKeyUHXLSENWUHAJKE-LLVKDONJSA-N
XLogP2.40
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
4-[[(4-cyanobenzoyl)-methylamino]methyl]piperidine-1-carboxylic acid
CID 141379176
(2S)-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66862110
4-pyrrolidin-3-ylsulfanylbenzonitrile
CID 146510294
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 170549447
4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile
CID 110932052
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 68649224
(4-cyanophenyl) 3-formylpyrrolidine-1-carboxylate
CID 170160857
4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile
CID 84755257
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid (CID 146461396) is (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid is N#Cc1ccc(S[C@@H]2CCN(C(=O)O)C2)cc1.
What is the InChIKey of (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is UHXLSENWUHAJKE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-7-9-1-3-10(4-2-9)17-11-5-6-14(8-11)12(15)16/h1-4,11H,5-6,8H2,(H,15,16)/t11-/m1/s1.
What are the key properties of (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid?
(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146461396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).