methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate

C13H25BrN2O2 — CID 113402602

IUPACmethyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate
SMILESCCC(CC)(CBr)CN1CCC(NC(=O)OC)C1
InChIInChI=1S/C13H25BrN2O2/c1-4-13(5-2,9-14)10-16-7-6-11(8-16)15-12(17)18-3/h11H,4-10H2,1-3H3,(H,15,17)
InChIKeySUDMYRITJLKEOP-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.62
Rot. Bonds6

About methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate

methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate (PubChem CID 113402602) has the molecular formula C13H25BrN2O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate
PubChem CID113402602
Molecular FormulaC13H25BrN2O2
Molecular Weight321.26 g/mol
Exact Mass320.11
IUPAC Namemethyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate
SMILESCCC(CC)(CBr)CN1CCC(NC(=O)OC)C1
InChIInChI=1S/C13H25BrN2O2/c1-4-13(5-2,9-14)10-16-7-6-11(8-16)15-12(17)18-3/h11H,4-10H2,1-3H3,(H,15,17)
InChIKeySUDMYRITJLKEOP-UHFFFAOYSA-N
XLogP2.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate 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

methyl N-(1-ethylpyrrolidin-3-yl)carbamate
CID 67579436
methyl 2-hydroxy-3-[3-(methoxycarbonylamino)pyrrolidin-1-yl]-2-methylpropanoate
CID 113402427
methyl N-[1-(2,2-dimethylpropyl)piperidin-4-yl]carbamate
CID 168761202
methyl N-[1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 106932880
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate
CID 113402577
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
methyl N-[1-(2-oxoethyl)piperidin-4-yl]carbamate
CID 54147473
ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 142042736
methyl N-(1-ethylazepan-4-yl)carbamate
CID 166167554
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
methyl N-[1-[2-(2-aminoethylamino)-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 113402132

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate (CID 113402602) is methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate is CCC(CC)(CBr)CN1CCC(NC(=O)OC)C1.
What is the InChIKey of methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SUDMYRITJLKEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O2/c1-4-13(5-2,9-14)10-16-7-6-11(8-16)15-12(17)18-3/h11H,4-10H2,1-3H3,(H,15,17).
What are the key properties of methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate?
methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate has a molecular weight of 321.26 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 113402602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).