tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate

C15H28BrNO4 — CID 106449102

IUPACtert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)COCCOC1CN(C(=O)OC(C)(C)C)CC1Br
InChIInChI=1S/C15H28BrNO4/c1-11(2)10-19-6-7-20-13-9-17(8-12(13)16)14(18)21-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyYTVCYGFYGMBBRL-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 106449102) has the molecular formula C15H28BrNO4 and a molecular weight of 366.30 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
PubChem CID106449102
Molecular FormulaC15H28BrNO4
Molecular Weight366.30 g/mol
Exact Mass365.12
IUPAC Nametert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)COCCOC1CN(C(=O)OC(C)(C)C)CC1Br
InChIInChI=1S/C15H28BrNO4/c1-11(2)10-19-6-7-20-13-9-17(8-12(13)16)14(18)21-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyYTVCYGFYGMBBRL-UHFFFAOYSA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
CID 165486355
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957
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 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
CID 106450956
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
tert-butyl 3-iodo-4-(1-methoxypropan-2-yloxy)pyrrolidine-1-carboxylate
CID 114774269
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate (CID 106449102) is tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate is CC(C)COCCOC1CN(C(=O)OC(C)(C)C)CC1Br.
What is the InChIKey of tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is YTVCYGFYGMBBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO4/c1-11(2)10-19-6-7-20-13-9-17(8-12(13)16)14(18)21-15(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106449102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).