tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate

C14H26INO3 — CID 114772957

IUPACtert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
SMILESCC(C)CCOC1CN(C(=O)OC(C)(C)C)CC1I
InChIInChI=1S/C14H26INO3/c1-10(2)6-7-18-12-9-16(8-11(12)15)13(17)19-14(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyGTTGJIFITQRPOG-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate

tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate (PubChem CID 114772957) has the molecular formula C14H26INO3 and a molecular weight of 383.27 g/mol. Its IUPAC name is tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
PubChem CID114772957
Molecular FormulaC14H26INO3
Molecular Weight383.27 g/mol
Exact Mass383.10
IUPAC Nametert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
SMILESCC(C)CCOC1CN(C(=O)OC(C)(C)C)CC1I
InChIInChI=1S/C14H26INO3/c1-10(2)6-7-18-12-9-16(8-11(12)15)13(17)19-14(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyGTTGJIFITQRPOG-UHFFFAOYSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.47
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-iodo-4-(1-methoxypropan-2-yloxy)pyrrolidine-1-carboxylate
CID 114774269
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700
tert-butyl 3-(2-ethylhexoxy)-4-iodopyrrolidine-1-carboxylate
CID 104969638
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-(3,5-dimethylcyclohexyl)oxy-4-iodopyrrolidine-1-carboxylate
CID 104969710
tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258
tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
CID 106449102
tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 156519596
tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
CID 114773115
2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
CID 45073882
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
CID 144780021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate (CID 114772957) is tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate is CC(C)CCOC1CN(C(=O)OC(C)(C)C)CC1I.
What is the InChIKey of tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate?
The InChIKey is GTTGJIFITQRPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO3/c1-10(2)6-7-18-12-9-16(8-11(12)15)13(17)19-14(3,4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate has a molecular weight of 383.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 114772957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).