2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid

C14H18N2O2S — CID 68508718

IUPAC2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid
SMILESNc1ccc(SC2CC2)c(C2CCCN2C(=O)O)c1
InChIInChI=1S/C14H18N2O2S/c15-9-3-6-13(19-10-4-5-10)11(8-9)12-2-1-7-16(12)14(17)18/h3,6,8,10,12H,1-2,4-5,7,15H2,(H,17,18)
InChIKeyQMXPZIOOMCAGRY-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.34
Rot. Bonds3

About 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid

2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid (PubChem CID 68508718) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid
PubChem CID68508718
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid
SMILESNc1ccc(SC2CC2)c(C2CCCN2C(=O)O)c1
InChIInChI=1S/C14H18N2O2S/c15-9-3-6-13(19-10-4-5-10)11(8-9)12-2-1-7-16(12)14(17)18/h3,6,8,10,12H,1-2,4-5,7,15H2,(H,17,18)
InChIKeyQMXPZIOOMCAGRY-UHFFFAOYSA-N
XLogP3.34
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
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CID 67044059
2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid
CID 141121810
4-amino-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 118270524
2-[2-(dimethylamino)phenyl]pyrrolidine-1-carboxylic acid
CID 175376413
1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 174870012
4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
CID 122652860
2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylic acid
CID 146196818
2-(4-amino-2-fluorophenyl)piperazine-1-carboxylic acid
CID 157205179
(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 141196761
2-(5-chloro-2-formylphenyl)azepane-1-carboxylic acid
CID 174237527
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 68506068

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid (CID 68508718) is 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid is Nc1ccc(SC2CC2)c(C2CCCN2C(=O)O)c1.
What is the InChIKey of 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is QMXPZIOOMCAGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-9-3-6-13(19-10-4-5-10)11(8-9)12-2-1-7-16(12)14(17)18/h3,6,8,10,12H,1-2,4-5,7,15H2,(H,17,18).
What are the key properties of 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid?
2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 278.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68508718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).