(2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride

C11H16ClN — CID 139115561

IUPAC(2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride
SMILESC[C@@H]1CC[C@@H](c2ccccc2)[NH2+]1.[Cl-]
InChIInChI=1S/C11H15N.ClH/c1-9-7-8-11(12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H/t9-,11+;/m1./s1
InChIKeyASPBFAZIRKFWLN-XQKZEKTMSA-N
MW197.71 g/mol
LogP-1.52
Rot. Bonds1

About (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride

(2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride (PubChem CID 139115561) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride.

Molecular Properties

Compound Name(2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride
PubChem CID139115561
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name(2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride
SMILESC[C@@H]1CC[C@@H](c2ccccc2)[NH2+]1.[Cl-]
InChIInChI=1S/C11H15N.ClH/c1-9-7-8-11(12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H/t9-,11+;/m1./s1
InChIKeyASPBFAZIRKFWLN-XQKZEKTMSA-N
XLogP-1.52
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

(2S,3S,4S,6S)-3-methyl-2,6-diphenyl-4-propylpiperidin-1-ium-4-ol
CID 11870588
[(1S,2S)-2-methylcyclobutyl]benzene
CID 5314354
N-[(2S,3S,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7124282
(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 6981835
(2R,3S,5S)-2,3,5-triphenylpyrrolidin-1-ium
CID 7330151
benzene;cyclopropylbenzene
CID 144638417
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
(2,2-difluorocyclobutyl)benzene
CID 91804683
2-methyl-4-phenylcyclohexane-1,1-diamine
CID 68836921
2,4-dimethyl-1-phenylcyclohexan-1-amine
CID 64776190
(2S,6S)-3,3,6-trimethyl-2-phenylpiperidine
CID 138970706
(2S,3R,4R,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7281626

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride?
The IUPAC name of (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride (CID 139115561) is (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride.
What is the SMILES notation for (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride?
The canonical SMILES for (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride is C[C@@H]1CC[C@@H](c2ccccc2)[NH2+]1.[Cl-].
What is the InChIKey of (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride?
The InChIKey is ASPBFAZIRKFWLN-XQKZEKTMSA-N. The full InChI is InChI=1S/C11H15N.ClH/c1-9-7-8-11(12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H/t9-,11+;/m1./s1.
What are the key properties of (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride?
(2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride has a molecular weight of 197.71 g/mol, XLogP of -1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-5-phenylpyrrolidin-1-ium chloride is sourced from PubChem (CID 139115561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).