(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine

C12H16ClN — CID 131036325

IUPAC(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
SMILESC[C@@H]1C[C@H](Cl)CN1Cc1ccccc1
InChIInChI=1S/C12H16ClN/c1-10-7-12(13)9-14(10)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyHYLFOURAFDRXOE-PWSUYJOCSA-N
MW209.72 g/mol
LogP2.89
Rot. Bonds2

About (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine

(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine (PubChem CID 131036325) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
PubChem CID131036325
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
SMILESC[C@@H]1C[C@H](Cl)CN1Cc1ccccc1
InChIInChI=1S/C12H16ClN/c1-10-7-12(13)9-14(10)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyHYLFOURAFDRXOE-PWSUYJOCSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 52.89
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

(2S,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 101162371
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
1-benzyl-2,4,5-trimethylpiperazine
CID 72621990
1-benzyl-2,5-dimethylpiperidine
CID 73200484
1,3-bis[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]urea
CID 166232254
4-chloro-1-[(5-chlorothiophen-3-yl)methyl]-2-methylpyrrolidine
CID 131010444
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
1-benzyl-6-methylpiperidin-3-amine
CID 54593768
1-benzyl-5-methyl-N-phenylmethoxypyrrolidin-3-amine
CID 130528313
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
CID 130914121

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine?
The IUPAC name of (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine (CID 131036325) is (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine.
What is the SMILES notation for (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine?
The canonical SMILES for (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine is C[C@@H]1C[C@H](Cl)CN1Cc1ccccc1.
What is the InChIKey of (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine?
The InChIKey is HYLFOURAFDRXOE-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H16ClN/c1-10-7-12(13)9-14(10)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine?
(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine has a molecular weight of 209.72 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine is sourced from PubChem (CID 131036325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).