(2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

C12H14INO2 — CID 7145541

IUPAC(2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@]1(Cc2ccc(I)cc2)CCC[NH2+]1
InChIInChI=1S/C12H14INO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1
InChIKeyCLNWOXRWDCFVOR-GFCCVEGCSA-N
MW331.15 g/mol
LogP-0.32
Rot. Bonds3

About (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

(2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 7145541) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
PubChem CID7145541
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name(2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@]1(Cc2ccc(I)cc2)CCC[NH2+]1
InChIInChI=1S/C12H14INO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1
InChIKeyCLNWOXRWDCFVOR-GFCCVEGCSA-N
XLogP-0.32
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (CID 7145541) is (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is O=C([O-])[C@]1(Cc2ccc(I)cc2)CCC[NH2+]1.
What is the InChIKey of (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is CLNWOXRWDCFVOR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14INO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
(2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 331.15 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-iodophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 7145541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).