methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate

C13H16BrNO4 — CID 103232397

IUPACmethyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16BrNO4/c1-17-13(16)10(14)8-15-9-3-4-11-12(7-9)19-6-2-5-18-11/h3-4,7,10,15H,2,5-6,8H2,1H3
InChIKeyQRBSLGXPFOVOJZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate

methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate (PubChem CID 103232397) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
PubChem CID103232397
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16BrNO4/c1-17-13(16)10(14)8-15-9-3-4-11-12(7-9)19-6-2-5-18-11/h3-4,7,10,15H,2,5-6,8H2,1H3
InChIKeyQRBSLGXPFOVOJZ-UHFFFAOYSA-N
XLogP2.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate 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 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
CID 103868338
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 103233841
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
CID 47132568
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate (CID 103232397) is methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate is COC(=O)C(Br)CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate?
The InChIKey is QRBSLGXPFOVOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-17-13(16)10(14)8-15-9-3-4-11-12(7-9)19-6-2-5-18-11/h3-4,7,10,15H,2,5-6,8H2,1H3.
What are the key properties of methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate?
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate has a molecular weight of 330.18 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate is sourced from PubChem (CID 103232397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).