(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine

C13H17Cl2N — CID 98044022

IUPAC(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
SMILESClC[C@H]1CN(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C13H17Cl2N/c14-6-12-9-16(10-13(12)7-15)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyKHKYBJCQIVAHGL-STQMWFEESA-N
MW258.19 g/mol
LogP3.21
Rot. Bonds4

About (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine

(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine (PubChem CID 98044022) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
PubChem CID98044022
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
SMILESClC[C@H]1CN(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C13H17Cl2N/c14-6-12-9-16(10-13(12)7-15)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1
InChIKeyKHKYBJCQIVAHGL-STQMWFEESA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine?
The IUPAC name of (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine (CID 98044022) is (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine?
The canonical SMILES for (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine is ClC[C@H]1CN(Cc2ccccc2)C[C@@H]1CCl.
What is the InChIKey of (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine?
The InChIKey is KHKYBJCQIVAHGL-STQMWFEESA-N. The full InChI is InChI=1S/C13H17Cl2N/c14-6-12-9-16(10-13(12)7-15)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine?
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine has a molecular weight of 258.19 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine is sourced from PubChem (CID 98044022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).