(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one

C19H29NO2S — CID 95974649

IUPAC(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)CCO[C@@H]1CCN(C(=O)[C@@H](C)SCc2ccccc2)C1
InChIInChI=1S/C19H29NO2S/c1-15(2)10-12-22-18-9-11-20(13-18)19(21)16(3)23-14-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18-/m1/s1
InChIKeyPQGOJTXYGDFISX-SJLPKXTDSA-N
MW335.51 g/mol
LogP3.97
Rot. Bonds8

About (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one

(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 95974649) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID95974649
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)CCO[C@@H]1CCN(C(=O)[C@@H](C)SCc2ccccc2)C1
InChIInChI=1S/C19H29NO2S/c1-15(2)10-12-22-18-9-11-20(13-18)19(21)16(3)23-14-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18-/m1/s1
InChIKeyPQGOJTXYGDFISX-SJLPKXTDSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one (CID 95974649) is (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one is CC(C)CCO[C@@H]1CCN(C(=O)[C@@H](C)SCc2ccccc2)C1.
What is the InChIKey of (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PQGOJTXYGDFISX-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-15(2)10-12-22-18-9-11-20(13-18)19(21)16(3)23-14-17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one?
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 335.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95974649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).