N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide

C17H26FN3O2 — CID 50972468

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide
SMILESCC(C)N1C[C@H](NCC(=O)NCCc2ccc(F)cc2)[C@@H](O)C1
InChIInChI=1S/C17H26FN3O2/c1-12(2)21-10-15(16(22)11-21)20-9-17(23)19-8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16,20,22H,7-11H2,1-2H3,(H,19,23)/t15-,16-/m0/s1
InChIKeyNJNPOKBILALQKO-HOTGVXAUSA-N
MW323.41 g/mol
LogP0.53
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide (PubChem CID 50972468) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide
PubChem CID50972468
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide
SMILESCC(C)N1C[C@H](NCC(=O)NCCc2ccc(F)cc2)[C@@H](O)C1
InChIInChI=1S/C17H26FN3O2/c1-12(2)21-10-15(16(22)11-21)20-9-17(23)19-8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16,20,22H,7-11H2,1-2H3,(H,19,23)/t15-,16-/m0/s1
InChIKeyNJNPOKBILALQKO-HOTGVXAUSA-N
XLogP0.53
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide (CID 50972468) is N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide is CC(C)N1C[C@H](NCC(=O)NCCc2ccc(F)cc2)[C@@H](O)C1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide?
The InChIKey is NJNPOKBILALQKO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-12(2)21-10-15(16(22)11-21)20-9-17(23)19-8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16,20,22H,7-11H2,1-2H3,(H,19,23)/t15-,16-/m0/s1.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide has a molecular weight of 323.41 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]amino]acetamide is sourced from PubChem (CID 50972468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).