tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate

C16H21FINO3 — CID 104969700

IUPACtert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(I)C(OCc2ccccc2F)C1
InChIInChI=1S/C16H21FINO3/c1-16(2,3)22-15(20)19-8-13(18)14(9-19)21-10-11-6-4-5-7-12(11)17/h4-7,13-14H,8-10H2,1-3H3
InChIKeyDZQIDUDOOLMOML-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate

tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate (PubChem CID 104969700) has the molecular formula C16H21FINO3 and a molecular weight of 421.25 g/mol. Its IUPAC name is tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
PubChem CID104969700
Molecular FormulaC16H21FINO3
Molecular Weight421.25 g/mol
Exact Mass421.06
IUPAC Nametert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(I)C(OCc2ccccc2F)C1
InChIInChI=1S/C16H21FINO3/c1-16(2,3)22-15(20)19-8-13(18)14(9-19)21-10-11-6-4-5-7-12(11)17/h4-7,13-14H,8-10H2,1-3H3
InChIKeyDZQIDUDOOLMOML-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.77
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'}

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Related Compounds

tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
CID 174479489
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate (CID 104969700) is tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(I)C(OCc2ccccc2F)C1.
What is the InChIKey of tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate?
The InChIKey is DZQIDUDOOLMOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FINO3/c1-16(2,3)22-15(20)19-8-13(18)14(9-19)21-10-11-6-4-5-7-12(11)17/h4-7,13-14H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate?
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate has a molecular weight of 421.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate is sourced from PubChem (CID 104969700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).