(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid

C14H17NO3S — CID 131712678

IUPAC(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
SMILESC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1C(=O)S
InChIInChI=1S/C14H17NO3S/c1-10-7-8-15(12(10)13(16)19)14(17)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)/t10-,12-/m1/s1
InChIKeyANUPMJRYMWYUEK-ZYHUDNBSSA-N
MW279.36 g/mol
LogP2.49
Rot. Bonds3

About (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid

(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid (PubChem CID 131712678) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid.

Molecular Properties

Compound Name(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
PubChem CID131712678
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
SMILESC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1C(=O)S
InChIInChI=1S/C14H17NO3S/c1-10-7-8-15(12(10)13(16)19)14(17)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)/t10-,12-/m1/s1
InChIKeyANUPMJRYMWYUEK-ZYHUDNBSSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate
CID 107072731
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid?
The IUPAC name of (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid (CID 131712678) is (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid.
What is the SMILES notation for (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid?
The canonical SMILES for (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid is C[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1C(=O)S.
What is the InChIKey of (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid?
The InChIKey is ANUPMJRYMWYUEK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-7-8-15(12(10)13(16)19)14(17)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)/t10-,12-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid?
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid has a molecular weight of 279.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid is sourced from PubChem (CID 131712678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).