tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate

C15H26BrNO3 — CID 114772442

IUPACtert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Br)C(OC2CCCCC2)C1
InChIInChI=1S/C15H26BrNO3/c1-15(2,3)20-14(18)17-9-12(16)13(10-17)19-11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3
InChIKeyFYJVJKDKCGUPFZ-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate

tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate (PubChem CID 114772442) has the molecular formula C15H26BrNO3 and a molecular weight of 348.28 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
PubChem CID114772442
Molecular FormulaC15H26BrNO3
Molecular Weight348.28 g/mol
Exact Mass347.11
IUPAC Nametert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Br)C(OC2CCCCC2)C1
InChIInChI=1S/C15H26BrNO3/c1-15(2,3)20-14(18)17-9-12(16)13(10-17)19-11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3
InChIKeyFYJVJKDKCGUPFZ-UHFFFAOYSA-N
XLogP3.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-cyclohexyloxy-3-fluoropiperidine-1-carboxylate
CID 129294531
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
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
CID 165486355
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
CID 106449102
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 6-[(3-cyclohexyloxycyclobutyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 167657962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate (CID 114772442) is tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Br)C(OC2CCCCC2)C1.
What is the InChIKey of tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate?
The InChIKey is FYJVJKDKCGUPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO3/c1-15(2,3)20-14(18)17-9-12(16)13(10-17)19-11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate?
tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate has a molecular weight of 348.28 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 114772442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).