1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea

C16H15FN2O4 — CID 52580627

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C(NC[C@@H](O)c1ccccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15FN2O4/c17-12-4-2-1-3-11(12)13(20)8-18-16(21)19-10-5-6-14-15(7-10)23-9-22-14/h1-7,13,20H,8-9H2,(H2,18,19,21)/t13-/m1/s1
InChIKeyUHLKBEHDMMVLLS-CYBMUJFWSA-N
MW318.30 g/mol
LogP2.41
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 52580627) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID52580627
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C(NC[C@@H](O)c1ccccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15FN2O4/c17-12-4-2-1-3-11(12)13(20)8-18-16(21)19-10-5-6-14-15(7-10)23-9-22-14/h1-7,13,20H,8-9H2,(H2,18,19,21)/t13-/m1/s1
InChIKeyUHLKBEHDMMVLLS-CYBMUJFWSA-N
XLogP2.41
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94809233
1-(3,5-difluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94811823
N-[4-[[2-(2-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]acetamide
CID 51080282
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylphenyl)urea
CID 51939745
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(4-ethylphenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51944583
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-sulfamoylphenyl)urea
CID 42958119
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
CID 95367592
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea (CID 52580627) is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea is O=C(NC[C@@H](O)c1ccccc1F)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is UHLKBEHDMMVLLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15FN2O4/c17-12-4-2-1-3-11(12)13(20)8-18-16(21)19-10-5-6-14-15(7-10)23-9-22-14/h1-7,13,20H,8-9H2,(H2,18,19,21)/t13-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 318.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 52580627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).