1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea

C13H22FN5O3 — CID 128974797

IUPAC1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESCCOCCNC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1
InChIInChI=1S/C13H22FN5O3/c1-3-21-5-4-15-12(20)16-7-11-6-10(14)8-19(11)13-18-17-9(2)22-13/h10-11H,3-8H2,1-2H3,(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyMOAJJQQHRLWCCT-QWRGUYRKSA-N
MW315.35 g/mol
LogP0.63
Rot. Bonds7

About 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea

1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea (PubChem CID 128974797) has the molecular formula C13H22FN5O3 and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea
PubChem CID128974797
Molecular FormulaC13H22FN5O3
Molecular Weight315.35 g/mol
Exact Mass315.17
IUPAC Name1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea
SMILESCCOCCNC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1
InChIInChI=1S/C13H22FN5O3/c1-3-21-5-4-15-12(20)16-7-11-6-10(14)8-19(11)13-18-17-9(2)22-13/h10-11H,3-8H2,1-2H3,(H2,15,16,20)/t10-,11-/m0/s1
InChIKeyMOAJJQQHRLWCCT-QWRGUYRKSA-N
XLogP0.63
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea 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 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea (CID 128974797) is 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea is CCOCCNC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1.
What is the InChIKey of 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is MOAJJQQHRLWCCT-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22FN5O3/c1-3-21-5-4-15-12(20)16-7-11-6-10(14)8-19(11)13-18-17-9(2)22-13/h10-11H,3-8H2,1-2H3,(H2,15,16,20)/t10-,11-/m0/s1.
What are the key properties of 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea?
1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 315.35 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 128974797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).