(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid

C20H20N2O3S — CID 119371996

IUPAC(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H20N2O3S/c23-19(22-12-5-8-16(22)20(24)25)11-13-21-14-6-1-3-9-17(14)26-18-10-4-2-7-15(18)21/h1-4,6-7,9-10,16H,5,8,11-13H2,(H,24,25)/t16-/m1/s1
InChIKeyGOFCRKHGNMDOGZ-MRXNPFEDSA-N
MW368.46 g/mol
LogP3.76
Rot. Bonds4

About (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 119371996) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID119371996
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H20N2O3S/c23-19(22-12-5-8-16(22)20(24)25)11-13-21-14-6-1-3-9-17(14)26-18-10-4-2-7-15(18)21/h1-4,6-7,9-10,16H,5,8,11-13H2,(H,24,25)/t16-/m1/s1
InChIKeyGOFCRKHGNMDOGZ-MRXNPFEDSA-N
XLogP3.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356737
1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119355124
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-(3-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 79024004
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211077
(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842634
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2891453

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid (CID 119371996) is (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GOFCRKHGNMDOGZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-19(22-12-5-8-16(22)20(24)25)11-13-21-14-6-1-3-9-17(14)26-18-10-4-2-7-15(18)21/h1-4,6-7,9-10,16H,5,8,11-13H2,(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).