methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate

C14H16BrNO4 — CID 14695646

IUPACmethyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate
SMILESC=C(CC)C(OC(=O)Nc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-4-9(2)12(13(17)19-3)20-14(18)16-11-7-5-10(15)6-8-11/h5-8,12H,2,4H2,1,3H3,(H,16,18)
InChIKeyXUHZUTJXVLISCL-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate

methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate (PubChem CID 14695646) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate
PubChem CID14695646
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namemethyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate
SMILESC=C(CC)C(OC(=O)Nc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-4-9(2)12(13(17)19-3)20-14(18)16-11-7-5-10(15)6-8-11/h5-8,12H,2,4H2,1,3H3,(H,16,18)
InChIKeyXUHZUTJXVLISCL-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate 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

[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate
CID 22150990
2-[(4-chlorophenyl)carbamoyloxy]-3-methylidenenonanoic acid
CID 174281041
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291127
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
ethyl N-[4-[(4-bromophenyl)methylamino]phenyl]carbamate
CID 43703857
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate?
The IUPAC name of methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate (CID 14695646) is methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate?
The canonical SMILES for methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate is C=C(CC)C(OC(=O)Nc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate?
The InChIKey is XUHZUTJXVLISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-4-9(2)12(13(17)19-3)20-14(18)16-11-7-5-10(15)6-8-11/h5-8,12H,2,4H2,1,3H3,(H,16,18).
What are the key properties of methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate?
methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate has a molecular weight of 342.19 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)carbamoyloxy]-3-methylidenepentanoate is sourced from PubChem (CID 14695646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).