N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide

C17H24N2O4S — CID 72900778

IUPACN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)N[C@H]1CN(S(C)(=O)=O)C[C@@H]1C1CC1
InChIInChI=1S/C17H24N2O4S/c1-12-5-3-4-6-16(12)23-11-17(20)18-15-10-19(24(2,21)22)9-14(15)13-7-8-13/h3-6,13-15H,7-11H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyXATWGWJAEBCPNY-CABCVRRESA-N
MW352.46 g/mol
LogP1.16
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide

N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide (PubChem CID 72900778) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide
PubChem CID72900778
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)N[C@H]1CN(S(C)(=O)=O)C[C@@H]1C1CC1
InChIInChI=1S/C17H24N2O4S/c1-12-5-3-4-6-16(12)23-11-17(20)18-15-10-19(24(2,21)22)9-14(15)13-7-8-13/h3-6,13-15H,7-11H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyXATWGWJAEBCPNY-CABCVRRESA-N
XLogP1.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide (CID 72900778) is N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)N[C@H]1CN(S(C)(=O)=O)C[C@@H]1C1CC1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide?
The InChIKey is XATWGWJAEBCPNY-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12-5-3-4-6-16(12)23-11-17(20)18-15-10-19(24(2,21)22)9-14(15)13-7-8-13/h3-6,13-15H,7-11H2,1-2H3,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide?
N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide has a molecular weight of 352.46 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-methylsulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 72900778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).