benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate

C18H25NO4S — CID 140784251

IUPACbenzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)C=S(C)(C)=O
InChIInChI=1S/C18H25NO4S/c1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyJBSDYKUHAKGYCH-CVEARBPZSA-N
MW351.47 g/mol
LogP2.20
Rot. Bonds5

About benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate

benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 140784251) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
PubChem CID140784251
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Namebenzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)C=S(C)(C)=O
InChIInChI=1S/C18H25NO4S/c1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyJBSDYKUHAKGYCH-CVEARBPZSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate (CID 140784251) is benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate is CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)C=S(C)(C)=O.
What is the InChIKey of benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is JBSDYKUHAKGYCH-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 140784251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).