3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

C20H30N2O3S — CID 70753790

IUPAC3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H30N2O3S/c23-15-19-14-22(13-18(19)12-21-7-9-25-10-8-21)20(24)6-11-26-16-17-4-2-1-3-5-17/h1-5,18-19,23H,6-16H2/t18-,19-/m1/s1
InChIKeyKZIVXUHVUZCDOE-RTBURBONSA-N
MW378.54 g/mol
LogP1.71
Rot. Bonds8

About 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 70753790) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID70753790
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H30N2O3S/c23-15-19-14-22(13-18(19)12-21-7-9-25-10-8-21)20(24)6-11-26-16-17-4-2-1-3-5-17/h1-5,18-19,23H,6-16H2/t18-,19-/m1/s1
InChIKeyKZIVXUHVUZCDOE-RTBURBONSA-N
XLogP1.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 70753790) is 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCSCc1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KZIVXUHVUZCDOE-RTBURBONSA-N. The full InChI is InChI=1S/C20H30N2O3S/c23-15-19-14-22(13-18(19)12-21-7-9-25-10-8-21)20(24)6-11-26-16-17-4-2-1-3-5-17/h1-5,18-19,23H,6-16H2/t18-,19-/m1/s1.
What are the key properties of 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 378.54 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 70753790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).