(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine

C8H16BrNO2 — CID 57053898

IUPAC(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
SMILESCO[C@H]1CN(CCBr)C[C@@H]1OC
InChIInChI=1S/C8H16BrNO2/c1-11-7-5-10(4-3-9)6-8(7)12-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyCNASBDMLQGCRIL-YUMQZZPRSA-N
MW238.12 g/mol
LogP0.73
Rot. Bonds4

About (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine

(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine (PubChem CID 57053898) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine.

Molecular Properties

Compound Name(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
PubChem CID57053898
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Name(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
SMILESCO[C@H]1CN(CCBr)C[C@@H]1OC
InChIInChI=1S/C8H16BrNO2/c1-11-7-5-10(4-3-9)6-8(7)12-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyCNASBDMLQGCRIL-YUMQZZPRSA-N
XLogP0.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine 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

(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride
CID 69418658
3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103531206
9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol
CID 103541661
N-[2-(3,4-dimethoxypyrrolidin-1-yl)ethyl]cyclopropanamine
CID 103532423
2-[2-(3,4-dimethoxypyrrolidin-1-yl)ethoxy]ethanol
CID 103536895
1-(2-bromoethyl)-4-methoxypiperidine
CID 61286304
(3R,4R)-3,4-dimethoxy-1-methylpyrrolidine
CID 59319954
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxybutan-1-amine
CID 103534891
2-[(3R,4R)-3-ethoxy-4-methoxypyrrolidin-1-yl]ethanamine
CID 129498587
N-[2-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-2-methylpropan-1-amine
CID 103539875
1-[2-(bromomethyl)-3,3-dimethylbutyl]-3,4-dimethoxypyrrolidine
CID 103537335
methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103538234

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine?
The IUPAC name of (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine (CID 57053898) is (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine.
What is the SMILES notation for (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine?
The canonical SMILES for (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine is CO[C@H]1CN(CCBr)C[C@@H]1OC.
What is the InChIKey of (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine?
The InChIKey is CNASBDMLQGCRIL-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-11-7-5-10(4-3-9)6-8(7)12-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine?
(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine has a molecular weight of 238.12 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine is sourced from PubChem (CID 57053898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).