[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone

C16H20BrNO3 — CID 17131713

IUPAC[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCC2CCCO2)c(Br)c1)N1CCCC1
InChIInChI=1S/C16H20BrNO3/c17-14-10-12(16(19)18-7-1-2-8-18)5-6-15(14)21-11-13-4-3-9-20-13/h5-6,10,13H,1-4,7-9,11H2
InChIKeyTWBODTGRZFFCJD-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.24
Rot. Bonds4

About [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone

[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 17131713) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID17131713
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCC2CCCO2)c(Br)c1)N1CCCC1
InChIInChI=1S/C16H20BrNO3/c17-14-10-12(16(19)18-7-1-2-8-18)5-6-15(14)21-11-13-4-3-9-20-13/h5-6,10,13H,1-4,7-9,11H2
InChIKeyTWBODTGRZFFCJD-UHFFFAOYSA-N
XLogP3.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone 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

[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 17131711
3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131848
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 41280671
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131855
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone (CID 17131713) is [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(OCC2CCCO2)c(Br)c1)N1CCCC1.
What is the InChIKey of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is TWBODTGRZFFCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-14-10-12(16(19)18-7-1-2-8-18)5-6-15(14)21-11-13-4-3-9-20-13/h5-6,10,13H,1-4,7-9,11H2.
What are the key properties of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 354.24 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 17131713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).