2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C19H28FN3O2 — CID 72866508

IUPAC2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCCC[C@H]1CN(CC(=O)NCCc2ccc(F)cc2)C[C@@H]1NC(C)=O
InChIInChI=1S/C19H28FN3O2/c1-3-4-16-11-23(12-18(16)22-14(2)24)13-19(25)21-10-9-15-5-7-17(20)8-6-15/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18-/m0/s1
InChIKeyYEMGOCOMXGKYGD-WMZOPIPTSA-N
MW349.45 g/mol
LogP1.72
Rot. Bonds8

About 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 72866508) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID72866508
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCCC[C@H]1CN(CC(=O)NCCc2ccc(F)cc2)C[C@@H]1NC(C)=O
InChIInChI=1S/C19H28FN3O2/c1-3-4-16-11-23(12-18(16)22-14(2)24)13-19(25)21-10-9-15-5-7-17(20)8-6-15/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18-/m0/s1
InChIKeyYEMGOCOMXGKYGD-WMZOPIPTSA-N
XLogP1.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 72866508) is 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is CCC[C@H]1CN(CC(=O)NCCc2ccc(F)cc2)C[C@@H]1NC(C)=O.
What is the InChIKey of 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is YEMGOCOMXGKYGD-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-3-4-16-11-23(12-18(16)22-14(2)24)13-19(25)21-10-9-15-5-7-17(20)8-6-15/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 349.45 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 72866508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).