tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate

C15H25BrN2O3 — CID 168503175

IUPACtert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CC(CBr)CC1=O
InChIInChI=1S/C15H25BrN2O3/c1-15(2,3)21-14(20)18-6-4-5-12(18)10-17-9-11(8-16)7-13(17)19/h11-12H,4-10H2,1-3H3
InChIKeyVTXQGBOBGVILTM-UHFFFAOYSA-N
MW361.28 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 168503175) has the molecular formula C15H25BrN2O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID168503175
Molecular FormulaC15H25BrN2O3
Molecular Weight361.28 g/mol
Exact Mass360.10
IUPAC Nametert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CC(CBr)CC1=O
InChIInChI=1S/C15H25BrN2O3/c1-15(2,3)21-14(20)18-6-4-5-12(18)10-17-9-11(8-16)7-13(17)19/h11-12H,4-10H2,1-3H3
InChIKeyVTXQGBOBGVILTM-UHFFFAOYSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 168503175) is tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CC(CBr)CC1=O.
What is the InChIKey of tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VTXQGBOBGVILTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O3/c1-15(2,3)21-14(20)18-6-4-5-12(18)10-17-9-11(8-16)7-13(17)19/h11-12H,4-10H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168503175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).