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

C19H27NO3S — CID 169014004

IUPACbenzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
SMILESC=S(C)(C)=CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC
InChIInChI=1S/C19H27NO3S/c1-5-16-11-20(12-17(16)18(21)14-24(2,3)4)19(22)23-13-15-9-7-6-8-10-15/h6-10,14,16-17H,2,5,11-13H2,1,3-4H3/t16-,17+/m1/s1
InChIKeyYZSXOBWAAVKMIZ-SJORKVTESA-N
MW349.50 g/mol
LogP3.15
Rot. Bonds5

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

benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 169014004) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
PubChem CID169014004
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Namebenzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
SMILESC=S(C)(C)=CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC
InChIInChI=1S/C19H27NO3S/c1-5-16-11-20(12-17(16)18(21)14-24(2,3)4)19(22)23-13-15-9-7-6-8-10-15/h6-10,14,16-17H,2,5,11-13H2,1,3-4H3/t16-,17+/m1/s1
InChIKeyYZSXOBWAAVKMIZ-SJORKVTESA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
CID 140847052
CID 140847052
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
CID 165367240
CID 165367240
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate (CID 169014004) is benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate is C=S(C)(C)=CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC.
What is the InChIKey of benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is YZSXOBWAAVKMIZ-SJORKVTESA-N. The full InChI is InChI=1S/C19H27NO3S/c1-5-16-11-20(12-17(16)18(21)14-24(2,3)4)19(22)23-13-15-9-7-6-8-10-15/h6-10,14,16-17H,2,5,11-13H2,1,3-4H3/t16-,17+/m1/s1.
What are the key properties of benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 169014004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).