(2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one

C13H22INO3 — CID 11824726

IUPAC(2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one
SMILESC=CC[C@H](I)C(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C13H22INO3/c1-4-5-12(14)13(16)15-10(8-17-2)6-7-11(15)9-18-3/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12+/m1/s1
InChIKeyDFKRVCZRNNXLIV-UTUOFQBUSA-N
MW367.23 g/mol
LogP2.02
Rot. Bonds7

About (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one

(2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one (PubChem CID 11824726) has the molecular formula C13H22INO3 and a molecular weight of 367.23 g/mol. Its IUPAC name is (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one
PubChem CID11824726
Molecular FormulaC13H22INO3
Molecular Weight367.23 g/mol
Exact Mass367.06
IUPAC Name(2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one
SMILESC=CC[C@H](I)C(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C13H22INO3/c1-4-5-12(14)13(16)15-10(8-17-2)6-7-11(15)9-18-3/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12+/m1/s1
InChIKeyDFKRVCZRNNXLIV-UTUOFQBUSA-N
XLogP2.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one?
The IUPAC name of (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one (CID 11824726) is (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one.
What is the SMILES notation for (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one?
The canonical SMILES for (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one is C=CC[C@H](I)C(=O)N1[C@@H](COC)CC[C@@H]1COC.
What is the InChIKey of (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one?
The InChIKey is DFKRVCZRNNXLIV-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22INO3/c1-4-5-12(14)13(16)15-10(8-17-2)6-7-11(15)9-18-3/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12+/m1/s1.
What are the key properties of (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one?
(2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one has a molecular weight of 367.23 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-iodopent-4-en-1-one is sourced from PubChem (CID 11824726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).