(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate

C12H8Cl5NO3 — CID 165349519

IUPAC(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate
SMILESO=CN1CCC[C@H]1C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H8Cl5NO3/c13-6-7(14)9(16)11(10(17)8(6)15)21-12(20)5-2-1-3-18(5)4-19/h4-5H,1-3H2/t5-/m0/s1
InChIKeyCVJIXCVELCCKCX-YFKPBYRVSA-N
MW391.47 g/mol
LogP4.48
Rot. Bonds3

About (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate

(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate (PubChem CID 165349519) has the molecular formula C12H8Cl5NO3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate
PubChem CID165349519
Molecular FormulaC12H8Cl5NO3
Molecular Weight391.47 g/mol
Exact Mass388.89
IUPAC Name(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate
SMILESO=CN1CCC[C@H]1C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H8Cl5NO3/c13-6-7(14)9(16)11(10(17)8(6)15)21-12(20)5-2-1-3-18(5)4-19/h4-5H,1-3H2/t5-/m0/s1
InChIKeyCVJIXCVELCCKCX-YFKPBYRVSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate (CID 165349519) is (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate is O=CN1CCC[C@H]1C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate?
The InChIKey is CVJIXCVELCCKCX-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H8Cl5NO3/c13-6-7(14)9(16)11(10(17)8(6)15)21-12(20)5-2-1-3-18(5)4-19/h4-5H,1-3H2/t5-/m0/s1.
What are the key properties of (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate?
(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate is sourced from PubChem (CID 165349519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).