(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride

C8H17Cl2NO2 — CID 69418658

IUPAC(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride
SMILESCO[C@H]1CN(CCCl)C[C@@H]1OC.Cl
InChIInChI=1S/C8H16ClNO2.ClH/c1-11-7-5-10(4-3-9)6-8(7)12-2;/h7-8H,3-6H2,1-2H3;1H/t7-,8-;/m0./s1
InChIKeyWBHMWPLZJBGNEN-WSZWBAFRSA-N
MW230.13 g/mol
LogP0.99
Rot. Bonds4

About (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride

(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride (PubChem CID 69418658) has the molecular formula C8H17Cl2NO2 and a molecular weight of 230.13 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride
PubChem CID69418658
Molecular FormulaC8H17Cl2NO2
Molecular Weight230.13 g/mol
Exact Mass229.06
IUPAC Name(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride
SMILESCO[C@H]1CN(CCCl)C[C@@H]1OC.Cl
InChIInChI=1S/C8H16ClNO2.ClH/c1-11-7-5-10(4-3-9)6-8(7)12-2;/h7-8H,3-6H2,1-2H3;1H/t7-,8-;/m0./s1
InChIKeyWBHMWPLZJBGNEN-WSZWBAFRSA-N
XLogP0.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
CID 57053898
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
(3R,4R)-3,4-dimethoxy-1-methylpyrrolidine
CID 59319954
2-[(3R,4R)-3-ethoxy-4-methoxypyrrolidin-1-yl]ethanamine
CID 129498587
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxybutan-1-amine
CID 103534891
(2R,6S)-4-(2-chloroethyl)-2,6-dimethylmorpholine
CID 53215608
N-[2-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-2-methylpropan-1-amine
CID 103539875
1-(6-chlorohexyl)-3-methoxy-4-methylpiperidine
CID 102964339
4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine
CID 103539930

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride?
The IUPAC name of (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride (CID 69418658) is (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride?
The canonical SMILES for (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride is CO[C@H]1CN(CCCl)C[C@@H]1OC.Cl.
What is the InChIKey of (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride?
The InChIKey is WBHMWPLZJBGNEN-WSZWBAFRSA-N. The full InChI is InChI=1S/C8H16ClNO2.ClH/c1-11-7-5-10(4-3-9)6-8(7)12-2;/h7-8H,3-6H2,1-2H3;1H/t7-,8-;/m0./s1.
What are the key properties of (3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride?
(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride has a molecular weight of 230.13 g/mol, XLogP of 0.99, 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-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride is sourced from PubChem (CID 69418658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).