(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine

C8H15Cl2NO — CID 162371914

IUPAC(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(C(CCl)CCl)C1
InChIInChI=1S/C8H15Cl2NO/c1-12-8-2-3-11(6-8)7(4-9)5-10/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyIRFOATZILOUATK-QMMMGPOBSA-N
MW212.12 g/mol
LogP1.55
Rot. Bonds4

About (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine

(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine (PubChem CID 162371914) has the molecular formula C8H15Cl2NO and a molecular weight of 212.12 g/mol. Its IUPAC name is (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine
PubChem CID162371914
Molecular FormulaC8H15Cl2NO
Molecular Weight212.12 g/mol
Exact Mass211.05
IUPAC Name(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine
SMILESCO[C@H]1CCN(C(CCl)CCl)C1
InChIInChI=1S/C8H15Cl2NO/c1-12-8-2-3-11(6-8)7(4-9)5-10/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyIRFOATZILOUATK-QMMMGPOBSA-N
XLogP1.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypyrrolidin-1-yl)pentanoic acid
CID 103540425
1-butan-2-yl-3-methoxypyrrolidine
CID 146427472
4-ethylsulfanyl-2-(3-methoxypyrrolidin-1-yl)butan-1-amine
CID 103531652
4-(3-methoxypyrrolidin-1-yl)pentan-2-ol
CID 103537676
3-(3-methoxypyrrolidin-1-yl)-N-methylbutan-1-amine
CID 103539768
2-cyclopentyl-2-(3-methoxypyrrolidin-1-yl)ethanamine
CID 103531635
2-(3-methoxypyrrolidin-1-yl)propanoic acid
CID 103535131
2-(3-methoxypyrrolidin-1-yl)butanethioamide
CID 103533726
2-(4-methoxypiperidin-1-yl)butan-1-amine
CID 43372672
N-tert-butyl-3-(3-methoxypyrrolidin-1-yl)-2-methylbutan-1-amine
CID 103539731
N-[1-(3-methoxypyrrolidin-1-yl)prop-2-enyl]ethanimine
CID 123391080
2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564435

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine?
The IUPAC name of (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine (CID 162371914) is (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine.
What is the SMILES notation for (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine?
The canonical SMILES for (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine is CO[C@H]1CCN(C(CCl)CCl)C1.
What is the InChIKey of (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine?
The InChIKey is IRFOATZILOUATK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15Cl2NO/c1-12-8-2-3-11(6-8)7(4-9)5-10/h7-8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine?
(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine has a molecular weight of 212.12 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine is sourced from PubChem (CID 162371914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).