(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate

C13H16BrNO3 — CID 82824763

IUPAC(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate
SMILESNCC1CCC(C(=O)OCc2ccc(Br)cc2)O1
InChIInChI=1S/C13H16BrNO3/c14-10-3-1-9(2-4-10)8-17-13(16)12-6-5-11(7-15)18-12/h1-4,11-12H,5-8,15H2
InChIKeyNZLZFWZBZIPAOR-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.00
Rot. Bonds4

About (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate

(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate (PubChem CID 82824763) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate
PubChem CID82824763
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate
SMILESNCC1CCC(C(=O)OCc2ccc(Br)cc2)O1
InChIInChI=1S/C13H16BrNO3/c14-10-3-1-9(2-4-10)8-17-13(16)12-6-5-11(7-15)18-12/h1-4,11-12H,5-8,15H2
InChIKeyNZLZFWZBZIPAOR-UHFFFAOYSA-N
XLogP2.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-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

(4-bromophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 82824431
1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone
CID 116589151
(2S,5R)-5-(aminomethyl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120785174
(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789131
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
1-[5-(aminomethyl)oxolan-2-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 116589040
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
1-[5-(aminomethyl)oxolan-2-yl]-3-thiophen-3-ylpropan-1-one
CID 116589205
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate (CID 82824763) is (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate is NCC1CCC(C(=O)OCc2ccc(Br)cc2)O1.
What is the InChIKey of (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate?
The InChIKey is NZLZFWZBZIPAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-3-1-9(2-4-10)8-17-13(16)12-6-5-11(7-15)18-12/h1-4,11-12H,5-8,15H2.
What are the key properties of (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate?
(4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate has a molecular weight of 314.18 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 5-(aminomethyl)oxolane-2-carboxylate is sourced from PubChem (CID 82824763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).