methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate

C11H16INO4 — CID 101160374

IUPACmethyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1[C@H](I)[C@@H](OC(C)=O)CN1C(=O)OC
InChIInChI=1S/C11H16INO4/c1-4-5-8-10(12)9(17-7(2)14)6-13(8)11(15)16-3/h4,8-10H,1,5-6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyUFWPUXDSDHUFGC-GUBZILKMSA-N
MW353.16 g/mol
LogP1.75
Rot. Bonds3

About methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate

methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 101160374) has the molecular formula C11H16INO4 and a molecular weight of 353.16 g/mol. Its IUPAC name is methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID101160374
Molecular FormulaC11H16INO4
Molecular Weight353.16 g/mol
Exact Mass353.01
IUPAC Namemethyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1[C@H](I)[C@@H](OC(C)=O)CN1C(=O)OC
InChIInChI=1S/C11H16INO4/c1-4-5-8-10(12)9(17-7(2)14)6-13(8)11(15)16-3/h4,8-10H,1,5-6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyUFWPUXDSDHUFGC-GUBZILKMSA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516707
methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 11391500
[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 164683830
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516708
methyl (2R,3R,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101160372
methyl (2S,4R)-4-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 72206035
methyl (2R,3R)-3-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101529512
methyl (2S,3R)-3-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101529514
(1-Acetyl-3-acetyloxy-5-prop-2-enylpyrrolidin-2-yl)methyl acetate
CID 102097967
Methyl 3-acetyloxy-5-(acetyloxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 102097969

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate (CID 101160374) is methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1[C@H](I)[C@@H](OC(C)=O)CN1C(=O)OC.
What is the InChIKey of methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is UFWPUXDSDHUFGC-GUBZILKMSA-N. The full InChI is InChI=1S/C11H16INO4/c1-4-5-8-10(12)9(17-7(2)14)6-13(8)11(15)16-3/h4,8-10H,1,5-6H2,2-3H3/t8-,9-,10-/m0/s1.
What are the key properties of methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate?
methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 353.16 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101160374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).