1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea

C6H13FN2O2 — CID 131206706

IUPAC1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea
SMILESCCONC(=O)N[C@@H](C)CF
InChIInChI=1S/C6H13FN2O2/c1-3-11-9-6(10)8-5(2)4-7/h5H,3-4H2,1-2H3,(H2,8,9,10)/t5-/m0/s1
InChIKeyMKJMOCSROXRSIU-YFKPBYRVSA-N
MW164.18 g/mol
LogP0.60
Rot. Bonds4

About 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea

1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea (PubChem CID 131206706) has the molecular formula C6H13FN2O2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea.

Molecular Properties

Compound Name1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea
PubChem CID131206706
Molecular FormulaC6H13FN2O2
Molecular Weight164.18 g/mol
Exact Mass164.10
IUPAC Name1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea
SMILESCCONC(=O)N[C@@H](C)CF
InChIInChI=1S/C6H13FN2O2/c1-3-11-9-6(10)8-5(2)4-7/h5H,3-4H2,1-2H3,(H2,8,9,10)/t5-/m0/s1
InChIKeyMKJMOCSROXRSIU-YFKPBYRVSA-N
XLogP0.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]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-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea?
The IUPAC name of 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea (CID 131206706) is 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea.
What is the SMILES notation for 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea?
The canonical SMILES for 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea is CCONC(=O)N[C@@H](C)CF.
What is the InChIKey of 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea?
The InChIKey is MKJMOCSROXRSIU-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13FN2O2/c1-3-11-9-6(10)8-5(2)4-7/h5H,3-4H2,1-2H3,(H2,8,9,10)/t5-/m0/s1.
What are the key properties of 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea?
1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea has a molecular weight of 164.18 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-[(2S)-1-fluoropropan-2-yl]urea is sourced from PubChem (CID 131206706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).