(2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal

C13H16ClNO2 — CID 173337011

IUPAC(2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal
SMILESO=C[C@@H](Cc1ccc(Cl)cc1)[N+]1([O-])CCCC1
InChIInChI=1S/C13H16ClNO2/c14-12-5-3-11(4-6-12)9-13(10-16)15(17)7-1-2-8-15/h3-6,10,13H,1-2,7-9H2/t13-/m1/s1
InChIKeyXNNNZPGXFPJRQP-CYBMUJFWSA-N
MW253.73 g/mol
LogP2.56
Rot. Bonds4

About (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal

(2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal (PubChem CID 173337011) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal
PubChem CID173337011
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal
SMILESO=C[C@@H](Cc1ccc(Cl)cc1)[N+]1([O-])CCCC1
InChIInChI=1S/C13H16ClNO2/c14-12-5-3-11(4-6-12)9-13(10-16)15(17)7-1-2-8-15/h3-6,10,13H,1-2,7-9H2/t13-/m1/s1
InChIKeyXNNNZPGXFPJRQP-CYBMUJFWSA-N
XLogP2.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal?
The IUPAC name of (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal (CID 173337011) is (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal is O=C[C@@H](Cc1ccc(Cl)cc1)[N+]1([O-])CCCC1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal?
The InChIKey is XNNNZPGXFPJRQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-5-3-11(4-6-12)9-13(10-16)15(17)7-1-2-8-15/h3-6,10,13H,1-2,7-9H2/t13-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal?
(2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal has a molecular weight of 253.73 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal is sourced from PubChem (CID 173337011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).