tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate

C16H30BrNO3 — CID 165486355

IUPACtert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)CCCOC1CN(C(=O)OC(C)(C)C)CC1Br
InChIInChI=1S/C16H30BrNO3/c1-15(2,3)8-7-9-20-13-11-18(10-12(13)17)14(19)21-16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeySBHCZFCMVNLWJT-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate

tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate (PubChem CID 165486355) has the molecular formula C16H30BrNO3 and a molecular weight of 364.32 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
PubChem CID165486355
Molecular FormulaC16H30BrNO3
Molecular Weight364.32 g/mol
Exact Mass363.14
IUPAC Nametert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)CCCOC1CN(C(=O)OC(C)(C)C)CC1Br
InChIInChI=1S/C16H30BrNO3/c1-15(2,3)8-7-9-20-13-11-18(10-12(13)17)14(19)21-16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeySBHCZFCMVNLWJT-UHFFFAOYSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
CID 114773115
tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 156519596
tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
CID 106449102
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
CID 114772442
tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446
2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
CID 45073882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate (CID 165486355) is tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate is CC(C)(C)CCCOC1CN(C(=O)OC(C)(C)C)CC1Br.
What is the InChIKey of tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate?
The InChIKey is SBHCZFCMVNLWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrNO3/c1-15(2,3)8-7-9-20-13-11-18(10-12(13)17)14(19)21-16(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate has a molecular weight of 364.32 g/mol, XLogP of 4.21, 4 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-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165486355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).