(2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid

C22H23NO3S — CID 87531875

IUPAC(2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid
SMILESCN1CCC(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@]1(C)C(=O)S
InChIInChI=1S/C22H23NO3S/c1-22(21(25)27)19(11-12-23(22)2)20(24)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,25,27)/t19?,22-/m0/s1
InChIKeyBIVPHUXWRMFMMW-BPARTEKVSA-N
MW381.50 g/mol
LogP3.51
Rot. Bonds4

About (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid

(2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid (PubChem CID 87531875) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid.

Molecular Properties

Compound Name(2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid
PubChem CID87531875
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name(2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid
SMILESCN1CCC(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@]1(C)C(=O)S
InChIInChI=1S/C22H23NO3S/c1-22(21(25)27)19(11-12-23(22)2)20(24)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,25,27)/t19?,22-/m0/s1
InChIKeyBIVPHUXWRMFMMW-BPARTEKVSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.51
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

cis-(1R,2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropane-1-carboxylic acid
CID 86307384
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,3-dimethylpiperidine-4-carboxylic acid
CID 167717175
cis-(1R,2S)-1-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropane-1-carboxylate
CID 86307383
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 1-aminopyrrolidine-3-carboxylate
CID 53442786
9H-fluoren-9-ylmethyl cyclohexanecarboxylate
CID 22102217
1-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57366128
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
CID 58932762
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
acetic acid;9H-fluoren-9-ylmethyl 4-aminocyclohexane-1-carboxylate
CID 53444085

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid?
The IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid (CID 87531875) is (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid.
What is the SMILES notation for (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid?
The canonical SMILES for (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid is CN1CCC(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@]1(C)C(=O)S.
What is the InChIKey of (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid?
The InChIKey is BIVPHUXWRMFMMW-BPARTEKVSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-22(21(25)27)19(11-12-23(22)2)20(24)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,11-13H2,1-2H3,(H,25,27)/t19?,22-/m0/s1.
What are the key properties of (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid?
(2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid has a molecular weight of 381.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-dimethylpyrrolidine-2-carbothioic S-acid is sourced from PubChem (CID 87531875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).