(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid

C18H22N2O4S — CID 22853357

IUPAC(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
SMILESO=C(S)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4S/c21-16(19-10-5-9-15(19)17(22)25)14-8-4-11-20(14)18(23)24-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,22,25)/t14-,15-/m0/s1
InChIKeyFWQWMGGIEUHRFY-GJZGRUSLSA-N
MW362.45 g/mol
LogP2.23
Rot. Bonds4

About (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid

(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid (PubChem CID 22853357) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
PubChem CID22853357
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
SMILESO=C(S)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O4S/c21-16(19-10-5-9-15(19)17(22)25)14-8-4-11-20(14)18(23)24-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,22,25)/t14-,15-/m0/s1
InChIKeyFWQWMGGIEUHRFY-GJZGRUSLSA-N
XLogP2.23
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid
CID 87136201
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
The IUPAC name of (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid (CID 22853357) is (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid.
What is the SMILES notation for (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
The canonical SMILES for (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid is O=C(S)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
The InChIKey is FWQWMGGIEUHRFY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-16(19-10-5-9-15(19)17(22)25)14-8-4-11-20(14)18(23)24-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid has a molecular weight of 362.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid is sourced from PubChem (CID 22853357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).