tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate

C18H24INO3 — CID 91206456

IUPACtert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCOc1ccccc1I
InChIInChI=1S/C18H24INO3/c1-18(2,3)23-17(21)20-12-6-8-14(20)9-7-13-22-16-11-5-4-10-15(16)19/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3/t14-/m0/s1
InChIKeyUUPAWPCYNWPAJV-AWEZNQCLSA-N
MW429.30 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 91206456) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID91206456
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Nametert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCOc1ccccc1I
InChIInChI=1S/C18H24INO3/c1-18(2,3)23-17(21)20-12-6-8-14(20)9-7-13-22-16-11-5-4-10-15(16)19/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3/t14-/m0/s1
InChIKeyUUPAWPCYNWPAJV-AWEZNQCLSA-N
XLogP4.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
CID 10711993
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
CID 67318790
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 12046407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate (CID 91206456) is tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C=CCOc1ccccc1I.
What is the InChIKey of tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is UUPAWPCYNWPAJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24INO3/c1-18(2,3)23-17(21)20-12-6-8-14(20)9-7-13-22-16-11-5-4-10-15(16)19/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 429.30 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(2-iodophenoxy)prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91206456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).