(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium

C11H15ClN+ — CID 7022801

IUPAC(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium
SMILESClc1cccc(C[C@@H]2CCC[NH2+]2)c1
InChIInChI=1S/C11H14ClN/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h1,3-4,7,11,13H,2,5-6,8H2/p+1/t11-/m0/s1
InChIKeyQUAHLSVNDCUURH-NSHDSACASA-O
MW196.70 g/mol
LogP1.61
Rot. Bonds2

About (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium

(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium (PubChem CID 7022801) has the molecular formula C11H15ClN+ and a molecular weight of 196.70 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium
PubChem CID7022801
Molecular FormulaC11H15ClN+
Molecular Weight196.70 g/mol
Exact Mass196.09
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium
SMILESClc1cccc(C[C@@H]2CCC[NH2+]2)c1
InChIInChI=1S/C11H14ClN/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h1,3-4,7,11,13H,2,5-6,8H2/p+1/t11-/m0/s1
InChIKeyQUAHLSVNDCUURH-NSHDSACASA-O
XLogP1.61
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene
CID 63471819
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
3-[(3-chlorophenyl)methyl]oxetane
CID 129453186
3-[(3-chlorophenyl)methyl]cyclobutan-1-amine
CID 142422934
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
3-[(3-chlorophenyl)methyl]-2,2-dimethylpyrrolidine
CID 83823135
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
(3S)-3-[(3-chlorophenyl)methyl]piperidin-2-one
CID 124592994
3-[(3-chlorophenyl)methyl]-1-methylazetidine
CID 155020955
4-[(3-chlorophenyl)methyl]-3,3-difluoropiperidine
CID 84705382
7-[(3-chlorophenyl)methyl]-5-oxadispiro[2.0.24.33]nonane
CID 86653816
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium (CID 7022801) is (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium is Clc1cccc(C[C@@H]2CCC[NH2+]2)c1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium?
The InChIKey is QUAHLSVNDCUURH-NSHDSACASA-O. The full InChI is InChI=1S/C11H14ClN/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h1,3-4,7,11,13H,2,5-6,8H2/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium?
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium has a molecular weight of 196.70 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium is sourced from PubChem (CID 7022801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).