(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine

C13H18BrNO2 — CID 172647769

IUPAC(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCOc1ccc(Br)c(CN2CC[C@H](OC)C2)c1
InChIInChI=1S/C13H18BrNO2/c1-16-11-3-4-13(14)10(7-11)8-15-6-5-12(9-15)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyRHTXROYAAPOQCY-LBPRGKRZSA-N
MW300.20 g/mol
LogP2.68
Rot. Bonds4

About (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine

(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647769) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647769
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCOc1ccc(Br)c(CN2CC[C@H](OC)C2)c1
InChIInChI=1S/C13H18BrNO2/c1-16-11-3-4-13(14)10(7-11)8-15-6-5-12(9-15)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyRHTXROYAAPOQCY-LBPRGKRZSA-N
XLogP2.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine 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-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647772
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine (CID 172647769) is (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine is COc1ccc(Br)c(CN2CC[C@H](OC)C2)c1.
What is the InChIKey of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is RHTXROYAAPOQCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-16-11-3-4-13(14)10(7-11)8-15-6-5-12(9-15)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine?
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 300.20 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).