(3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium

C12H18NO+ — CID 7016807

IUPAC(3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium
SMILESCOc1ccc(C[C@H]2CC[NH2+]C2)cc1
InChIInChI=1S/C12H17NO/c1-14-12-4-2-10(3-5-12)8-11-6-7-13-9-11/h2-5,11,13H,6-9H2,1H3/p+1/t11-/m1/s1
InChIKeyGBFZEOSJYVTTOW-LLVKDONJSA-O
MW192.28 g/mol
LogP0.82
Rot. Bonds3

About (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium

(3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium (PubChem CID 7016807) has the molecular formula C12H18NO+ and a molecular weight of 192.28 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium
PubChem CID7016807
Molecular FormulaC12H18NO+
Molecular Weight192.28 g/mol
Exact Mass192.14
IUPAC Name(3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium
SMILESCOc1ccc(C[C@H]2CC[NH2+]C2)cc1
InChIInChI=1S/C12H17NO/c1-14-12-4-2-10(3-5-12)8-11-6-7-13-9-11/h2-5,11,13H,6-9H2,1H3/p+1/t11-/m1/s1
InChIKeyGBFZEOSJYVTTOW-LLVKDONJSA-O
XLogP0.82
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium (CID 7016807) is (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium is COc1ccc(C[C@H]2CC[NH2+]C2)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium?
The InChIKey is GBFZEOSJYVTTOW-LLVKDONJSA-O. The full InChI is InChI=1S/C12H17NO/c1-14-12-4-2-10(3-5-12)8-11-6-7-13-9-11/h2-5,11,13H,6-9H2,1H3/p+1/t11-/m1/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium?
(3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium has a molecular weight of 192.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium is sourced from PubChem (CID 7016807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).