propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate

C15H20N2O3S — CID 169490851

IUPACpropyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2)c1
InChIInChI=1S/C15H20N2O3S/c1-2-6-20-15(19)10-4-3-5-11(7-10)17-14(18)13-8-12(21)9-16-13/h3-5,7,12-13,16,21H,2,6,8-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyISDNHDCLLBHUBO-STQMWFEESA-N
MW308.40 g/mol
LogP1.85
Rot. Bonds5

About propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate

propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 169490851) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID169490851
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namepropyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2)c1
InChIInChI=1S/C15H20N2O3S/c1-2-6-20-15(19)10-4-3-5-11(7-10)17-14(18)13-8-12(21)9-16-13/h3-5,7,12-13,16,21H,2,6,8-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyISDNHDCLLBHUBO-STQMWFEESA-N
XLogP1.85
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate (CID 169490851) is propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2)c1.
What is the InChIKey of propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is ISDNHDCLLBHUBO-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-6-20-15(19)10-4-3-5-11(7-10)17-14(18)13-8-12(21)9-16-13/h3-5,7,12-13,16,21H,2,6,8-9H2,1H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 308.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 169490851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).